CID 6481328

(2s)-2-[(3as,6s,6ar)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide

Structural Information

Molecular Formula
C31H32F3N5O5S
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)C(=O)C5=NC6=C(S5)C=C(C=C6)OC(F)(F)F
InChI
InChI=1S/C31H32F3N5O5S/c1-16(2)18-6-8-19(9-7-18)35-30(43)37-13-4-5-23(37)28(41)38-14-12-22-25(38)17(3)27(40)39(22)29(42)26-36-21-11-10-20(15-24(21)45-26)44-31(32,33)34/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,35,43)/t17-,22-,23-,25+/m0/s1
InChIKey
SFSYGRWNRKKOBP-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]-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

643.20764 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.21492 245.6
[M+Na]+ 666.19686 249.9
[M-H]- 642.20036 254.2
[M+NH4]+ 661.24146 250.9
[M+K]+ 682.17080 247.2
[M+H-H2O]+ 626.20490 239.2
[M+HCOO]- 688.20584 248.9
[M+CH3COO]- 702.22149 264.1
[M+Na-2H]- 664.18231 232.6
[M]+ 643.20709 247.9
[M]- 643.20819 247.9
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.