CID 511105

Chembl137649

Structural Information

Molecular Formula
C31H37N3O6S
SMILES
CCCOC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)N3CCC[C@H]3C(=O)N4CC[C@H]5[C@H]4[C@@H](C(=O)N5C(=O)C6CC6)C
InChI
InChI=1S/C31H37N3O6S/c1-3-19-40-24-12-8-21(9-13-24)22-10-14-25(15-11-22)41(38,39)33-17-4-5-27(33)31(37)32-18-16-26-28(32)20(2)29(35)34(26)30(36)23-6-7-23/h8-15,20,23,26-28H,3-7,16-19H2,1-2H3/t20-,26-,27-,28+/m0/s1
InChIKey
QLJQMSRXDYZKHQ-QGQKXLEHSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-[4-(4-propoxyphenyl)phenyl]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

1
References

0
Patents

579.2403 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.24758 234.7
[M+Na]+ 602.22952 239.4
[M-H]- 578.23302 247.2
[M+NH4]+ 597.27412 236.3
[M+K]+ 618.20346 234.0
[M+H-H2O]+ 562.23756 229.8
[M+HCOO]- 624.23850 241.3
[M+CH3COO]- 638.25415 251.5
[M+Na-2H]- 600.21497 223.5
[M]+ 579.23975 240.0
[M]- 579.24085 240.0
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.