CID 511120

Chembl138141

Structural Information

Molecular Formula
C29H32FN5O3S
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)F
InChI
InChI=1S/C29H32FN5O3S/c1-16(2)18-6-9-20(10-7-18)31-28(38)33-13-4-5-23(33)27(37)34-14-12-22-25(34)17(3)26(36)35(22)29-32-21-11-8-19(30)15-24(21)39-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,38)/t17-,22-,23-,25+/m0/s1
InChIKey
QNMONSKDLWQEPR-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(6-fluoro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-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

549.221 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.22828 230.4
[M+Na]+ 572.21022 236.7
[M-H]- 548.21372 241.4
[M+NH4]+ 567.25482 239.9
[M+K]+ 588.18416 232.2
[M+H-H2O]+ 532.21826 224.1
[M+HCOO]- 594.21920 238.4
[M+CH3COO]- 608.23485 236.9
[M+Na-2H]- 570.19567 216.4
[M]+ 549.22045 233.0
[M]- 549.22155 233.0
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.