CID 3059291

Brn 4605228

Structural Information

Molecular Formula
C25H23N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@H](N(N=C3C4=CC=CC=C42)C(=O)C)C5=CC=CC=C5
InChI
InChI=1S/C25H23N3O3S/c1-17-12-14-20(15-13-17)32(30,31)27-16-22-24(21-10-6-7-11-23(21)27)26-28(18(2)29)25(22)19-8-4-3-5-9-19/h3-15,22,25H,16H2,1-2H3/t22-,25+/m0/s1
InChIKey
WIJORROJSDRJBY-WIOPSUGQSA-N
Compound name
1-[(3S,3aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-3a,4-dihydro-3H-pyrazolo[4,3-c]quinolin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.14603 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.15331 209.1
[M+Na]+ 468.13525 217.7
[M-H]- 444.13875 216.8
[M+NH4]+ 463.17985 218.0
[M+K]+ 484.10919 210.6
[M+H-H2O]+ 428.14329 199.2
[M+HCOO]- 490.14423 218.0
[M+CH3COO]- 504.15988 217.0
[M+Na-2H]- 466.12070 209.2
[M]+ 445.14548 211.4
[M]- 445.14658 211.4
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.