CID 507531

5-[[(1s)-1-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-3,3-dimethyl-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C29H43ClN4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C29H43ClN4O8S/c1-17(2)13-21(28(42)34-22(16-43)26(40)31-12-11-18-7-5-6-8-19(18)30)33-27(41)20(9-10-24(36)37)32-23(35)14-29(3,4)15-25(38)39/h5-8,17,20-22,43H,9-16H2,1-4H3,(H,31,40)(H,32,35)(H,33,41)(H,34,42)(H,36,37)(H,38,39)/t20-,21-,22-/m0/s1
InChIKey
OFRBBQPNZSQGAB-FKBYEOEOSA-N
Compound name
5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.249 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.25628 233.4
[M+Na]+ 665.23822 245.9
[M-H]- 641.24172 245.2
[M+NH4]+ 660.28282 244.8
[M+K]+ 681.21216 242.8
[M+H-H2O]+ 625.24626 233.4
[M+HCOO]- 687.24720 220.6
[M+CH3COO]- 701.26285 272.6
[M+Na-2H]- 663.22367 224.7
[M]+ 642.24845 228.8
[M]- 642.24955 228.8
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.