CID 5275426

(2s,4s,5r)-2-isobutyl-5-thiazol-5-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

Structural Information

Molecular Formula
C21H21F3N2O5S
SMILES
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CN=CS3)C(=O)O)C(=O)O
InChI
InChI=1S/C21H21F3N2O5S/c1-11(2)7-20(19(30)31)8-14(18(28)29)16(15-9-25-10-32-15)26(20)17(27)12-3-5-13(6-4-12)21(22,23)24/h3-6,9-11,14,16H,7-8H2,1-2H3,(H,28,29)(H,30,31)/t14-,16+,20-/m0/s1
InChIKey
BPFRPKIYXIVZOX-NBQZKYEYSA-N
Compound name
(2S,4S,5R)-2-(2-methylpropyl)-5-(1,3-thiazol-5-yl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.11234 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.11962 202.9
[M+Na]+ 493.10156 208.5
[M-H]- 469.10506 204.4
[M+NH4]+ 488.14616 212.7
[M+K]+ 509.07550 204.8
[M+H-H2O]+ 453.10960 195.2
[M+HCOO]- 515.11054 207.7
[M+CH3COO]- 529.12619 226.2
[M+Na-2H]- 491.08701 195.5
[M]+ 470.11179 202.0
[M]- 470.11289 202.0
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.