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 216.7
[M+Na]+ 498.14582 225.1
[M-H]- 474.14932 224.5
[M+NH4]+ 493.19042 224.4
[M+K]+ 514.11976 218.8
[M+H-H2O]+ 458.15386 206.7
[M+HCOO]- 520.15480 225.2
[M+CH3COO]- 534.17045 224.2
[M+Na-2H]- 496.13127 216.0
[M]+ 475.15605 221.1
[M]- 475.15715 221.1
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.