CID 511081

Chembl138754

Structural Information

Molecular Formula
C25H33N3O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=C(C=C4)C(C)C)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C25H33N3O5S/c1-15(2)17-8-10-19(11-9-17)34(32,33)27-13-4-5-21(27)25(31)26-14-12-20-22(26)16(3)23(29)28(20)24(30)18-6-7-18/h8-11,15-16,18,20-22H,4-7,12-14H2,1-3H3/t16-,20-,21-,22+/m0/s1
InChIKey
GXMSRBAIJDKESQ-IRNNPGBSSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

487.21408 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.22136 215.6
[M+Na]+ 510.20330 221.3
[M-H]- 486.20680 225.5
[M+NH4]+ 505.24790 221.2
[M+K]+ 526.17724 216.3
[M+H-H2O]+ 470.21134 211.6
[M+HCOO]- 532.21228 221.6
[M+CH3COO]- 546.22793 236.6
[M+Na-2H]- 508.18875 204.4
[M]+ 487.21353 219.5
[M]- 487.21463 219.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.