CID 5275435

Chembl179389

Structural Information

Molecular Formula
C21H21Cl2NO5S
SMILES
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)Cl)Cl)C3=CC=CS3)C(=O)O)C(=O)O
InChI
InChI=1S/C21H21Cl2NO5S/c1-11(2)9-21(20(28)29)10-13(19(26)27)17(16-4-3-7-30-16)24(21)18(25)12-5-6-14(22)15(23)8-12/h3-8,11,13,17H,9-10H2,1-2H3,(H,26,27)(H,28,29)/t13-,17+,21-/m0/s1
InChIKey
RTPZCVMBEINNNM-IFCGJNOESA-N
Compound name
(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.05176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.05904 202.6
[M+Na]+ 492.04098 209.6
[M-H]- 468.04448 209.3
[M+NH4]+ 487.08558 215.7
[M+K]+ 508.01492 204.0
[M+H-H2O]+ 452.04902 199.4
[M+HCOO]- 514.04996 204.0
[M+CH3COO]- 528.06561 224.6
[M+Na-2H]- 490.02643 194.0
[M]+ 469.05121 208.5
[M]- 469.05231 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.