CID 5275419

Chembl362796

Structural Information

Molecular Formula
C23H23F3N2O5
SMILES
C1[C@@H]([C@@H](N([C@]1(CCCN)C(=O)O)C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C23H23F3N2O5/c24-23(25,26)16-9-7-15(8-10-16)19(29)28-18(14-5-2-1-3-6-14)17(20(30)31)13-22(28,21(32)33)11-4-12-27/h1-3,5-10,17-18H,4,11-13,27H2,(H,30,31)(H,32,33)/t17-,18-,22-/m0/s1
InChIKey
GKZGETCZTLCTRY-SPEDKVCISA-N
Compound name
(2S,4S,5R)-2-(3-aminopropyl)-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

464.1559 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.16318 205.7
[M+Na]+ 487.14512 210.1
[M-H]- 463.14862 207.0
[M+NH4]+ 482.18972 213.8
[M+K]+ 503.11906 205.3
[M+H-H2O]+ 447.15316 195.5
[M+HCOO]- 509.15410 216.0
[M+CH3COO]- 523.16975 230.2
[M+Na-2H]- 485.13057 201.0
[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.