CID 15953878

127231-50-9

Structural Information

Molecular Formula
C34H61N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@@H]1CCCN1CC([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C34H61N7O10/c1-9-20(6)29(34(50)51-8)40-33(49)26-11-10-12-41(26)16-27(44)22(13-18(2)3)37-31(47)24(15-28(35)45)39-30(46)23(14-19(4)5)38-32(48)25(17-42)36-21(7)43/h18-20,22-27,29,42,44H,9-17H2,1-8H3,(H2,35,45)(H,36,43)(H,37,47)(H,38,48)(H,39,46)(H,40,49)/t20-,22-,23-,24-,25-,26-,27?,29-/m0/s1
InChIKey
KPNCURHVSMVQLI-OPEFVSCKSA-N
Compound name
methyl (2S,3S)-2-[[(2S)-1-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-5-methylhexyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.448 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.45528 263.7
[M+Na]+ 750.43722 260.2
[M-H]- 726.44072 267.9
[M+NH4]+ 745.48182 265.5
[M+K]+ 766.41116 257.9
[M+H-H2O]+ 710.44526 242.3
[M+HCOO]- 772.44620 266.1
[M+CH3COO]- 786.46185 299.6
[M+Na-2H]- 748.42267 296.8
[M]+ 727.44745 298.9
[M]- 727.44855 298.9
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.