CID 5275427

Chembl179508

Structural Information

Molecular Formula
C22H22F3NO6
SMILES
CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(F)(F)F)C3=CC=CO3)C(=O)O)C(=O)O
InChI
InChI=1S/C22H22F3NO6/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1
InChIKey
GAHQMKZTPHTFJV-XPIZARPCSA-N
Compound name
(2S,4S,5R)-5-(furan-2-yl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.13992 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.14720 199.4
[M+Na]+ 476.12914 204.6
[M-H]- 452.13264 202.7
[M+NH4]+ 471.17374 209.2
[M+K]+ 492.10308 202.7
[M+H-H2O]+ 436.13718 191.8
[M+HCOO]- 498.13812 209.0
[M+CH3COO]- 512.15377 225.7
[M+Na-2H]- 474.11459 193.5
[M]+ 453.13937 197.3
[M]- 453.14047 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.