CID 511080

Chembl341422

Structural Information

Molecular Formula
C22H26ClN3O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=C(C=C4)Cl)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C22H26ClN3O5S/c1-13-19-17(26(20(13)27)21(28)14-4-5-14)10-12-24(19)22(29)18-3-2-11-25(18)32(30,31)16-8-6-15(23)7-9-16/h6-9,13-14,17-19H,2-5,10-12H2,1H3/t13-,17-,18-,19+/m0/s1
InChIKey
PQHKAXDDVJIWJW-ZQEOTTOMSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

479.12817 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.13545 212.6
[M+Na]+ 502.11739 220.3
[M-H]- 478.12089 222.8
[M+NH4]+ 497.16199 219.4
[M+K]+ 518.09133 214.3
[M+H-H2O]+ 462.12543 208.5
[M+HCOO]- 524.12637 216.0
[M+CH3COO]- 538.14202 230.9
[M+Na-2H]- 500.10284 202.7
[M]+ 479.12762 217.7
[M]- 479.12872 217.7
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.