CID 511075

Chembl139958

Structural Information

Molecular Formula
C28H34N4O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC(=C5)N(C)C)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C28H34N4O5S/c1-17-25-22(32(26(17)33)27(34)18-9-10-18)13-15-30(25)28(35)23-7-5-14-31(23)38(36,37)24-8-4-6-19-16-20(29(2)3)11-12-21(19)24/h4,6,8,11-12,16-18,22-23,25H,5,7,9-10,13-15H2,1-3H3/t17-,22-,23-,25+/m0/s1
InChIKey
AOHAETRTLLGXKQ-XVYJZYCRSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-1-[(2S)-1-[6-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-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

2
References

0
Patents

538.225 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.23228 226.1
[M+Na]+ 561.21422 231.6
[M-H]- 537.21772 237.7
[M+NH4]+ 556.25882 230.7
[M+K]+ 577.18816 226.6
[M+H-H2O]+ 521.22226 222.1
[M+HCOO]- 583.22320 232.9
[M+CH3COO]- 597.23885 250.8
[M+Na-2H]- 559.19967 217.0
[M]+ 538.22445 231.1
[M]- 538.22555 231.1
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.