CID 490619

Chembl298940

Structural Information

Molecular Formula
C25H34N4O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)CC4=CC(=CC=C4)N(C)C)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C25H34N4O5S/c1-16-22-20(29(23(16)30)24(31)18-9-10-18)11-13-27(22)25(32)21-8-5-12-28(21)35(33,34)15-17-6-4-7-19(14-17)26(2)3/h4,6-7,14,16,18,20-22H,5,8-13,15H2,1-3H3/t16-,20-,21-,22+/m0/s1
InChIKey
CERFDBYJGNNCMG-IRNNPGBSSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-1-[(2S)-1-[[3-(dimethylamino)phenyl]methylsulfonyl]pyrrolidine-2-carbonyl]-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

1
References

0
Patents

502.225 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.23228 218.4
[M+Na]+ 525.21422 223.5
[M-H]- 501.21772 229.5
[M+NH4]+ 520.25882 223.7
[M+K]+ 541.18816 219.0
[M+H-H2O]+ 485.22226 214.0
[M+HCOO]- 547.22320 226.7
[M+CH3COO]- 561.23885 243.4
[M+Na-2H]- 523.19967 208.7
[M]+ 502.22445 223.3
[M]- 502.22555 223.3
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.