CID 5275422

(2s,4s,5r)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

Structural Information

Molecular Formula
C22H22F3NO5S
SMILES
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=CS3)C(=O)O)C(=O)O
InChI
InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1
InChIKey
ZNCZVHCYBGHCHA-XPIZARPCSA-N
Compound name
(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

469.11707 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.12435 204.5
[M+Na]+ 492.10629 209.7
[M-H]- 468.10979 207.0
[M+NH4]+ 487.15089 215.7
[M+K]+ 508.08023 205.8
[M+H-H2O]+ 452.11433 197.4
[M+HCOO]- 514.11527 210.1
[M+CH3COO]- 528.13092 226.4
[M+Na-2H]- 490.09174 196.6
[M]+ 469.11652 203.4
[M]- 469.11762 203.4
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.