CID 3060983

78431-47-7

Structural Information

Molecular Formula
C25H24N4O4S
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=NC=C5
InChI
InChI=1S/C25H24N4O4S/c1-16-4-7-20(8-5-16)34(31,32)28-15-22-24(21-14-19(33-3)6-9-23(21)28)27-29(17(2)30)25(22)18-10-12-26-13-11-18/h4-14,22,25H,15H2,1-3H3/t22-,25-/m0/s1
InChIKey
VECTUJSUTRVARW-DHLKQENFSA-N
Compound name
1-[(3R,3aR)-8-methoxy-5-(4-methylphenyl)sulfonyl-3-pyridin-4-yl-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

476.15182 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15910 216.8
[M+Na]+ 499.14104 225.6
[M-H]- 475.14454 223.5
[M+NH4]+ 494.18564 223.1
[M+K]+ 515.11498 219.2
[M+H-H2O]+ 459.14908 206.4
[M+HCOO]- 521.15002 224.3
[M+CH3COO]- 535.16567 223.9
[M+Na-2H]- 497.12649 216.5
[M]+ 476.15127 221.2
[M]- 476.15237 221.2
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.