CID 503492

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

Structural Information

Molecular Formula
C29H43ClN4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)C(=O)OC)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H43ClN4O9S/c1-16(2)12-22(32-26(38)21(8-9-24(35)36)34-29(41)43-14-17(3)4)27(39)33-23(15-44)25(37)31-11-10-18-6-7-19(13-20(18)30)28(40)42-5/h6-7,13,16-17,21-23,44H,8-12,14-15H2,1-5H3,(H,31,37)(H,32,38)(H,33,39)(H,34,41)(H,35,36)/t21-,22-,23-/m0/s1
InChIKey
OAZXWBLENZSFCH-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chloro-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

2
Patents

658.24396 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.25124 247.7
[M+Na]+ 681.23318 261.2
[M-H]- 657.23668 260.0
[M+NH4]+ 676.27778 262.3
[M+K]+ 697.20712 257.4
[M+H-H2O]+ 641.24122 250.9
[M+HCOO]- 703.24216 233.5
[M+CH3COO]- 717.25781 277.2
[M+Na-2H]- 679.21863 238.8
[M]+ 658.24341 243.0
[M]- 658.24451 243.0
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

patents stripe