CID 16186116

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
C168H266N40O25
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)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C168H266N40O25/c169-89-41-25-73-121(185)145(209)201-137(105-113-57-9-1-10-58-113)160(224)193-122(74-26-42-90-170)146(210)186-129(81-33-49-97-177)153(217)202-138(106-114-59-11-2-12-60-114)161(225)194-123(75-27-43-91-171)147(211)187-130(82-34-50-98-178)154(218)203-139(107-115-61-13-3-14-62-115)162(226)195-124(76-28-44-92-172)148(212)188-131(83-35-51-99-179)155(219)204-140(108-116-63-15-4-16-64-116)163(227)196-125(77-29-45-93-173)149(213)189-132(84-36-52-100-180)156(220)205-141(109-117-65-17-5-18-66-117)164(228)197-126(78-30-46-94-174)150(214)190-133(85-37-53-101-181)157(221)206-142(110-118-67-19-6-20-68-118)165(229)198-127(79-31-47-95-175)151(215)191-134(86-38-54-102-182)158(222)207-143(111-119-69-21-7-22-70-119)166(230)199-128(80-32-48-96-176)152(216)192-135(87-39-55-103-183)159(223)208-144(112-120-71-23-8-24-72-120)167(231)200-136(168(232)233)88-40-56-104-184/h1-24,57-72,121-144H,25-56,73-112,169-185H2,(H,186,210)(H,187,211)(H,188,212)(H,189,213)(H,190,214)(H,191,215)(H,192,216)(H,193,224)(H,194,225)(H,195,226)(H,196,227)(H,197,228)(H,198,229)(H,199,230)(H,200,231)(H,201,209)(H,202,217)(H,203,218)(H,204,219)(H,205,220)(H,206,221)(H,207,222)(H,208,223)(H,232,233)/t121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1
InChIKey
AWLFJSRGGZLMQM-VIWZZUDDSA-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)-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]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3244.0774 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3245.0847 260.9
[M+Na]+ 3267.0666 247.1
[M-H]- 3243.0701 259.1
[M+NH4]+ 3262.1112 251.4
[M+K]+ 3283.0406 249.3
[M+H-H2O]+ 3227.0747 246.0
[M+HCOO]- 3289.0756 249.8
[M+CH3COO]- 3303.0913 250.0
[M+Na-2H]- 3265.0521 277.3
[M]+ 3244.0769 201.3
[M]- 3244.0779 201.3
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.