CID 507416

(4s)-5-[[(1s)-1-[[(1r)-2-[[2-(4-chlorophenyl)-4-hydroxy-4-oxo-butyl]amino]-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)NCC(CC(=O)O)C1=CC=C(C=C1)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H43ClN4O9S/c1-16(2)11-22(32-27(40)21(9-10-24(35)36)34-29(42)43-14-17(3)4)28(41)33-23(15-44)26(39)31-13-19(12-25(37)38)18-5-7-20(30)8-6-18/h5-8,16-17,19,21-23,44H,9-15H2,1-4H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,36)(H,37,38)/t19?,21-,22-,23-/m0/s1
InChIKey
PBKPDLJAMMXFDH-UFLDAFBVSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[[3-carboxy-2-(4-chlorophenyl)propyl]amino]-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

0
References

0
Patents

658.24396 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.25124 243.0
[M+Na]+ 681.23318 256.0
[M-H]- 657.23668 255.3
[M+NH4]+ 676.27778 256.5
[M+K]+ 697.20712 252.5
[M+H-H2O]+ 641.24122 245.7
[M+HCOO]- 703.24216 224.7
[M+CH3COO]- 717.25781 275.5
[M+Na-2H]- 679.21863 234.3
[M]+ 658.24341 237.4
[M]- 658.24451 237.4
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.