CID 5275415

2-sec-butyl-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid

Structural Information

Molecular Formula
C24H24F3NO5
SMILES
CCC(C)[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/C24H24F3NO5/c1-3-14(2)23(22(32)33)13-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,14,18-19H,3,13H2,1-2H3,(H,30,31)(H,32,33)/t14?,18-,19-,23+/m0/s1
InChIKey
YBURWLGVEODYMH-VSVUEBKBSA-N
Compound name
(2R,4S,5R)-2-butan-2-yl-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

463.16064 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.16792 204.9
[M+Na]+ 486.14986 209.7
[M-H]- 462.15336 206.8
[M+NH4]+ 481.19446 213.7
[M+K]+ 502.12380 205.5
[M+H-H2O]+ 446.15790 195.3
[M+HCOO]- 508.15884 213.7
[M+CH3COO]- 522.17449 229.1
[M+Na-2H]- 484.13531 199.1
[M]+ 463.16009 200.5
[M]- 463.16119 200.5
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.