CID 507524

4-[[(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]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C30H43ClN4O8S
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)C2CCC(CC2)C(=O)O
InChI
InChI=1S/C30H43ClN4O8S/c1-17(2)15-23(29(41)35-24(16-44)27(39)32-14-13-18-5-3-4-6-21(18)31)34-28(40)22(11-12-25(36)37)33-26(38)19-7-9-20(10-8-19)30(42)43/h3-6,17,19-20,22-24,44H,7-16H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)(H,42,43)/t19?,20?,22-,23-,24-/m0/s1
InChIKey
WJYOSNBLIBGHDP-QOGFHCCCSA-N
Compound name
4-[[(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]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.249 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.25628 245.5
[M+Na]+ 677.23822 237.2
[M-H]- 653.24172 245.4
[M+NH4]+ 672.28282 252.3
[M+K]+ 693.21216 236.9
[M+H-H2O]+ 637.24626 238.3
[M+HCOO]- 699.24720 234.1
[M+CH3COO]- 713.26285 274.8
[M+Na-2H]- 675.22367 234.5
[M]+ 654.24845 246.3
[M]- 654.24955 246.3
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.