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]+ 446.153306 209.1
[M+Na]+ 468.135248 217.7
[M-H]- 444.138754 216.8
[M+NH4]+ 463.179853 218.0
[M+K]+ 484.109188 210.6
[M+H-H2O]+ 428.143290 199.2
[M+HCOO]- 490.144231 218.0
[M+CH3COO]- 504.159881 217.0
[M+Na-2H]- 466.120696 209.2
[M]+ 445.14548142 211.4
[M]- 445.14657858 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.