CID 507470

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

Structural Information

Molecular Formula
C31H38Cl2N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C31H38Cl2N4O9S/c1-17(2)12-24(29(42)36-25(16-47)27(40)34-11-10-19-6-7-21(32)14-22(19)33)35-28(41)23(8-9-26(38)39)37-31(45)46-15-18-4-3-5-20(13-18)30(43)44/h3-7,13-14,17,23-25,47H,8-12,15-16H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,45)(H,38,39)(H,43,44)/t23-,24-,25-/m0/s1
InChIKey
ZZVQSTMHSUSUFP-SDHOMARFSA-N
Compound name
3-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.17365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.18093 251.3
[M+Na]+ 735.16287 246.2
[M-H]- 711.16637 253.0
[M+NH4]+ 730.20747 255.6
[M+K]+ 751.13681 245.7
[M+H-H2O]+ 695.17091 245.1
[M+HCOO]- 757.17185 235.7
[M+CH3COO]- 771.18750 281.4
[M+Na-2H]- 733.14832 242.2
[M]+ 712.17310 260.0
[M]- 712.17420 260.0
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.