CID 6481325

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

Structural Information

Molecular Formula
C30H32FN5O4S
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)F
InChI
InChI=1S/C30H32FN5O4S/c1-16(2)18-6-9-20(10-7-18)32-30(40)34-13-4-5-23(34)28(38)35-14-12-22-25(35)17(3)27(37)36(22)29(39)26-33-21-11-8-19(31)15-24(21)41-26/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,32,40)/t17-,22-,23-,25+/m0/s1
InChIKey
XHCWHPKKOYIMAK-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(6-fluoro-1,3-benzothiazole-2-carbonyl)-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

577.2159 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.22318 235.8
[M+Na]+ 600.20512 240.9
[M-H]- 576.20862 246.8
[M+NH4]+ 595.24972 243.8
[M+K]+ 616.17906 237.3
[M+H-H2O]+ 560.21316 229.9
[M+HCOO]- 622.21410 242.7
[M+CH3COO]- 636.22975 241.6
[M+Na-2H]- 598.19057 221.3
[M]+ 577.21535 238.7
[M]- 577.21645 238.7
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.