CID 507719

2-[2-[[(1s)-1-[[(1r)-2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]phenyl]benzoic acid

Structural Information

Molecular Formula
C31H33Cl2N3O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C31H33Cl2N3O5S/c1-18(2)15-26(30(39)36-27(17-42)29(38)34-14-13-19-11-12-20(32)16-25(19)33)35-28(37)23-9-5-3-7-21(23)22-8-4-6-10-24(22)31(40)41/h3-12,16,18,26-27,42H,13-15,17H2,1-2H3,(H,34,38)(H,35,37)(H,36,39)(H,40,41)/t26-,27-/m0/s1
InChIKey
ACNTVHRDXCXEMX-SVBPBHIXSA-N
Compound name
2-[2-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)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

629.1518 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.15908 241.1
[M+Na]+ 652.14102 240.8
[M-H]- 628.14452 247.5
[M+NH4]+ 647.18562 242.2
[M+K]+ 668.11496 235.7
[M+H-H2O]+ 612.14906 233.5
[M+HCOO]- 674.15000 243.5
[M+CH3COO]- 688.16565 267.2
[M+Na-2H]- 650.12647 233.8
[M]+ 629.15125 248.1
[M]- 629.15235 248.1
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.