CID 503491

(4s)-4-(isobutoxycarbonylamino)-5-[[(1s)-1-[[(1r)-2-[2-(4-methoxycarbonylphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C29H44N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)C(=O)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H44N4O9S/c1-17(2)14-22(31-26(37)21(10-11-24(34)35)33-29(40)42-15-18(3)4)27(38)32-23(16-43)25(36)30-13-12-19-6-8-20(9-7-19)28(39)41-5/h6-9,17-18,21-23,43H,10-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,40)(H,34,35)/t21-,22-,23-/m0/s1
InChIKey
WFXOVJQDDKQOGV-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxycarbonylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.2829 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.29018 244.8
[M+Na]+ 647.27212 258.3
[M-H]- 623.27562 256.2
[M+NH4]+ 642.31672 258.7
[M+K]+ 663.24606 253.3
[M+H-H2O]+ 607.28016 247.7
[M+HCOO]- 669.28110 230.1
[M+CH3COO]- 683.29675 272.9
[M+Na-2H]- 645.25757 235.6
[M]+ 624.28235 237.9
[M]- 624.28345 237.9
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.