CID 493462

Chembl295394

Structural Information

Molecular Formula
C29H36N4O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)C6CC6C
InChI
InChI=1S/C29H36N4O5S/c1-17-16-21(17)28(35)33-23-13-15-31(26(23)18(2)27(33)34)29(36)24-11-7-14-32(24)39(37,38)25-12-6-8-19-20(25)9-5-10-22(19)30(3)4/h5-6,8-10,12,17-18,21,23-24,26H,7,11,13-16H2,1-4H3/t17?,18-,21?,23-,24-,26+/m0/s1
InChIKey
WPVXURMEZMZRIW-FQKYDFKKSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-4-(2-methylcyclopropanecarbonyl)-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

552.24066 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24794 230.0
[M+Na]+ 575.22988 235.8
[M-H]- 551.23338 241.8
[M+NH4]+ 570.27448 234.4
[M+K]+ 591.20382 230.5
[M+H-H2O]+ 535.23792 226.4
[M+HCOO]- 597.23886 236.4
[M+CH3COO]- 611.25451 254.7
[M+Na-2H]- 573.21533 220.1
[M]+ 552.24011 235.8
[M]- 552.24121 235.8
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.