CID 16186118

K-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k-k-f-k

Structural Information

Molecular Formula
C210H332N50O31
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C210H332N50O31/c211-111-51-31-91-151(231)181(261)251-171(131-141-71-11-1-12-72-141)200(280)241-152(92-32-52-112-212)182(262)232-161(101-41-61-121-221)191(271)252-172(132-142-73-13-2-14-74-142)201(281)242-153(93-33-53-113-213)183(263)233-162(102-42-62-122-222)192(272)253-173(133-143-75-15-3-16-76-143)202(282)243-154(94-34-54-114-214)184(264)234-163(103-43-63-123-223)193(273)254-174(134-144-77-17-4-18-78-144)203(283)244-155(95-35-55-115-215)185(265)235-164(104-44-64-124-224)194(274)255-175(135-145-79-19-5-20-80-145)204(284)245-156(96-36-56-116-216)186(266)236-165(105-45-65-125-225)195(275)256-176(136-146-81-21-6-22-82-146)205(285)246-157(97-37-57-117-217)187(267)237-166(106-46-66-126-226)196(276)257-177(137-147-83-23-7-24-84-147)206(286)247-158(98-38-58-118-218)188(268)238-167(107-47-67-127-227)197(277)258-178(138-148-85-25-8-26-86-148)207(287)248-159(99-39-59-119-219)189(269)239-168(108-48-68-128-228)198(278)259-179(139-149-87-27-9-28-88-149)208(288)249-160(100-40-60-120-220)190(270)240-169(109-49-69-129-229)199(279)260-180(140-150-89-29-10-30-90-150)209(289)250-170(210(290)291)110-50-70-130-230/h1-30,71-90,151-180H,31-70,91-140,211-231H2,(H,232,262)(H,233,263)(H,234,264)(H,235,265)(H,236,266)(H,237,267)(H,238,268)(H,239,269)(H,240,270)(H,241,280)(H,242,281)(H,243,282)(H,244,283)(H,245,284)(H,246,285)(H,247,286)(H,248,287)(H,249,288)(H,250,289)(H,251,261)(H,252,271)(H,253,272)(H,254,273)(H,255,274)(H,256,275)(H,257,276)(H,258,277)(H,259,278)(H,260,279)(H,290,291)/t151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-/m0/s1
InChIKey
DYEPVUGWGHFJPF-IBCHABRNSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4050.594 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4051.6013 260.0
[M+Na]+ 4073.5832 253.2
[M-H]- 4049.5867 258.0
[M+NH4]+ 4068.6278 254.7
[M+K]+ 4089.5572 253.8
[M+H-H2O]+ 4033.5913 254.9
[M+HCOO]- 4095.5922 254.0
[M+CH3COO]- 4109.6079 254.4
[M+Na-2H]- 4071.5687 265.8
[M]+ 4050.5935 227.1
[M]- 4050.5945 227.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.