CID 16186121

F-k-a-f-k-a-f-k-a-f-k-a-f-k-a-f-k-f-f-k-a-f-k-a-f-k-a

Structural Information

Molecular Formula
C168H240N36O28
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C168H240N36O28/c1-105(179-150(213)124(77-39-48-86-169)187-149(212)123(178)95-113-57-19-9-20-58-113)142(205)196-133(96-114-59-21-10-22-60-114)159(222)188-125(78-40-49-87-170)151(214)180-106(2)143(206)197-134(97-115-61-23-11-24-62-115)160(223)189-126(79-41-50-88-171)152(215)181-107(3)144(207)198-135(98-116-63-25-12-26-64-116)161(224)190-127(80-42-51-89-172)153(216)182-108(4)145(208)199-136(99-117-65-27-13-28-66-117)162(225)192-129(82-44-53-91-174)155(218)184-111(7)148(211)202-139(102-120-71-33-16-34-72-120)165(228)195-132(85-47-56-94-177)158(221)203-141(104-122-75-37-18-38-76-122)167(230)204-140(103-121-73-35-17-36-74-121)166(229)193-130(83-45-54-92-175)156(219)185-110(6)146(209)200-137(100-118-67-29-14-30-68-118)163(226)191-128(81-43-52-90-173)154(217)183-109(5)147(210)201-138(101-119-69-31-15-32-70-119)164(227)194-131(84-46-55-93-176)157(220)186-112(8)168(231)232/h9-38,57-76,105-112,123-141H,39-56,77-104,169-178H2,1-8H3,(H,179,213)(H,180,214)(H,181,215)(H,182,216)(H,183,217)(H,184,218)(H,185,219)(H,186,220)(H,187,212)(H,188,222)(H,189,223)(H,190,224)(H,191,226)(H,192,225)(H,193,229)(H,194,227)(H,195,228)(H,196,205)(H,197,206)(H,198,207)(H,199,208)(H,200,209)(H,201,210)(H,202,211)(H,203,221)(H,204,230)(H,231,232)/t105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-/m0/s1
InChIKey
OKFJXQZJLCIMGJ-YBGFGPIXSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3209.8462 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3210.8535 304.0
[M+Na]+ 3232.8354 289.5
[M-H]- 3208.8389 302.7
[M+NH4]+ 3227.8800 293.9
[M+K]+ 3248.8094 290.6
[M+H-H2O]+ 3192.8435 286.0
[M+HCOO]- 3254.8444 291.5
[M+CH3COO]- 3268.8601 290.8
[M+Na-2H]- 3230.8209 317.7
[M]+ 3209.8457 243.8
[M]- 3209.8467 243.8
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.