CID 507718

2-[2-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]phenyl]benzoic acid

Structural Information

Molecular Formula
C31H34ClN3O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C31H34ClN3O5S/c1-19(2)17-26(30(38)35-27(18-41)29(37)33-16-15-20-9-3-8-14-25(20)32)34-28(36)23-12-6-4-10-21(23)22-11-5-7-13-24(22)31(39)40/h3-14,19,26-27,41H,15-18H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)/t26-,27-/m0/s1
InChIKey
XUSSNODYVVFRFR-SVBPBHIXSA-N
Compound name
2-[2-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.1908 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.19808 239.7
[M+Na]+ 618.18002 238.0
[M-H]- 594.18352 245.9
[M+NH4]+ 613.22462 240.9
[M+K]+ 634.15396 233.4
[M+H-H2O]+ 578.18806 230.3
[M+HCOO]- 640.18900 246.4
[M+CH3COO]- 654.20465 263.0
[M+Na-2H]- 616.16547 233.0
[M]+ 595.19025 244.1
[M]- 595.19135 244.1
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.