CID 5275428

Chembl360543

Structural Information

Molecular Formula
C23H23F3N2O5
SMILES
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=N3)C(=O)O)C(=O)O
InChI
InChI=1S/C23H23F3N2O5/c1-13(2)11-22(21(32)33)12-16(20(30)31)18(17-5-3-4-10-27-17)28(22)19(29)14-6-8-15(9-7-14)23(24,25)26/h3-10,13,16,18H,11-12H2,1-2H3,(H,30,31)(H,32,33)/t16-,18+,22-/m0/s1
InChIKey
OZJBNWLIPOGCFQ-CECAUBDESA-N
Compound name
(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.1559 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.16318 204.0
[M+Na]+ 487.14512 209.1
[M-H]- 463.14862 204.8
[M+NH4]+ 482.18972 211.3
[M+K]+ 503.11906 205.0
[M+H-H2O]+ 447.15316 193.7
[M+HCOO]- 509.15410 211.8
[M+CH3COO]- 523.16975 228.9
[M+Na-2H]- 485.13057 198.8
[M]+ 464.15535 199.8
[M]- 464.15645 199.8
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.