CID 511093

Chembl138346

Structural Information

Molecular Formula
C24H27F3N4O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C24H27F3N4O4/c1-13-19-17(31(20(13)32)21(33)14-4-5-14)10-12-30(19)22(34)18-3-2-11-29(18)23(35)28-16-8-6-15(7-9-16)24(25,26)27/h6-9,13-14,17-19H,2-5,10-12H2,1H3,(H,28,35)/t13-,17-,18-,19+/m0/s1
InChIKey
MUKSNMPSLGQSBW-ZQEOTTOMSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

492.19843 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.20571 208.6
[M+Na]+ 515.18765 213.9
[M-H]- 491.19115 215.0
[M+NH4]+ 510.23225 213.0
[M+K]+ 531.16159 207.2
[M+H-H2O]+ 475.19569 200.5
[M+HCOO]- 537.19663 217.0
[M+CH3COO]- 551.21228 239.6
[M+Na-2H]- 513.17310 198.5
[M]+ 492.19788 205.0
[M]- 492.19898 205.0
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.