CID 511123

Chembl134973

Structural Information

Molecular Formula
C30H32F3N5O4S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C5=NC6=C(S5)C=C(C=C6)OC(F)(F)F
InChI
InChI=1S/C30H32F3N5O4S/c1-16(2)18-6-8-19(9-7-18)34-28(41)36-13-4-5-23(36)27(40)37-14-12-22-25(37)17(3)26(39)38(22)29-35-21-11-10-20(15-24(21)43-29)42-30(31,32)33/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,34,41)/t17-,22-,23-,25+/m0/s1
InChIKey
LHNABCPKSWARHX-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.2127 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.21998 241.0
[M+Na]+ 638.20192 246.5
[M-H]- 614.20542 249.6
[M+NH4]+ 633.24652 247.7
[M+K]+ 654.17586 242.7
[M+H-H2O]+ 598.20996 234.0
[M+HCOO]- 660.21090 245.3
[M+CH3COO]- 674.22655 246.0
[M+Na-2H]- 636.18737 228.3
[M]+ 615.21215 242.9
[M]- 615.21325 242.9
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.