CID 5275420

Chembl180619

Structural Information

Molecular Formula
C23H20F3NO7
SMILES
C1[C@@H]([C@@H](N([C@]1(CCC(=O)O)C(=O)O)C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C23H20F3NO7/c24-23(25,26)15-8-6-14(7-9-15)19(30)27-18(13-4-2-1-3-5-13)16(20(31)32)12-22(27,21(33)34)11-10-17(28)29/h1-9,16,18H,10-12H2,(H,28,29)(H,31,32)(H,33,34)/t16-,18-,22-/m0/s1
InChIKey
PVYZRBLCPPJZQQ-ZJBJCVSYSA-N
Compound name
(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.1192 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12648 204.4
[M+Na]+ 502.10842 208.7
[M-H]- 478.11192 205.0
[M+NH4]+ 497.15302 211.4
[M+K]+ 518.08236 205.2
[M+H-H2O]+ 462.11646 195.1
[M+HCOO]- 524.11740 212.4
[M+CH3COO]- 538.13305 228.0
[M+Na-2H]- 500.09387 199.4
[M]+ 479.11865 200.0
[M]- 479.11975 200.0
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.