CID 3059234

2h-pyrazolo(4,3-c)quinoline, 3,3a,4,5-tetrahydro-2-acetyl-8-methoxy-5-((4-methylphenyl)sulfonyl)-3-phenyl-, cis-

Structural Information

Molecular Formula
C26H25N3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@H](N(N=C3C4=C2C=CC(=C4)OC)C(=O)C)C5=CC=CC=C5
InChI
InChI=1S/C26H25N3O4S/c1-17-9-12-21(13-10-17)34(31,32)28-16-23-25(22-15-20(33-3)11-14-24(22)28)27-29(18(2)30)26(23)19-7-5-4-6-8-19/h4-15,23,26H,16H2,1-3H3/t23-,26+/m0/s1
InChIKey
TVPAKZFKDVCTNV-JYFHCDHNSA-N
Compound name
1-[(3S,3aR)-8-methoxy-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

475.1566 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.16388 212.4
[M+Na]+ 498.14582 227.2
[M+NH4]+ 493.19042 218.6
[M+K]+ 514.11976 219.9
[M-H]- 474.14932 216.7
[M+Na-2H]- 496.13127 218.9
[M]+ 475.15605 216.3
[M]- 475.15715 216.3
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.