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 204.4
[M+Na]+ 468.13525 219.6
[M+NH4]+ 463.17985 211.4
[M+K]+ 484.10919 211.8
[M-H]- 444.13875 209.1
[M+Na-2H]- 466.12070 211.8
[M]+ 445.14548 208.5
[M]- 445.14658 208.5
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.