CID 130263

H 261 oligopeptide

Structural Information

Molecular Formula
C50H73N13O9
SMILES
CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)N)O)C(C)C
InChI
InChI=1S/C50H73N13O9/c1-7-30(6)43(48(69)61-40(50(71)72)20-34-24-54-27-57-34)62-44(65)35(29(4)5)21-42(64)37(16-28(2)3)58-46(67)39(19-33-23-53-26-56-33)59-45(66)38(17-31-12-9-8-10-13-31)60-47(68)41-14-11-15-63(41)49(70)36(51)18-32-22-52-25-55-32/h8-10,12-13,22-30,35-43,64H,7,11,14-21,51H2,1-6H3,(H,52,55)(H,53,56)(H,54,57)(H,58,67)(H,59,66)(H,60,68)(H,61,69)(H,62,65)(H,71,72)/t30-,35-,36-,37-,38-,39-,40-,41-,42-,43+/m0/s1
InChIKey
UGJSFMSTPAPJJO-FWHCSXHRSA-N
Compound name
(2S)-2-[[(2R,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-2-propan-2-yloctanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

999.5654 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5727 296.1
[M+Na]+ 1022.5546 295.4
[M-H]- 998.55812 297.4
[M+NH4]+ 1017.5992 297.6
[M+K]+ 1038.5286 295.4
[M+H-H2O]+ 982.56266 267.8
[M+HCOO]- 1044.5636 296.8
[M+CH3COO]- 1058.5793 298.4
[M+Na-2H]- 1020.5401 307.7
[M]+ 999.56485 338.5
[M]- 999.56595 338.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.