CID 5275417

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

Structural Information

Molecular Formula
C22H20F3NO5
SMILES
CC[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C22H20F3NO5/c1-2-21(20(30)31)12-16(19(28)29)17(13-6-4-3-5-7-13)26(21)18(27)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-17H,2,12H2,1H3,(H,28,29)(H,30,31)/t16-,17-,21-/m0/s1
InChIKey
LACBZSMSGSSMGE-FIKGOQFSSA-N
Compound name
(2S,4S,5R)-2-ethyl-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

435.12936 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13664 197.4
[M+Na]+ 458.11858 203.3
[M-H]- 434.12208 199.6
[M+NH4]+ 453.16318 207.4
[M+K]+ 474.09252 198.8
[M+H-H2O]+ 418.12662 187.7
[M+HCOO]- 480.12756 207.7
[M+CH3COO]- 494.14321 222.4
[M+Na-2H]- 456.10403 193.5
[M]+ 435.12881 192.8
[M]- 435.12991 192.8
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.