78431-47-7 (C25H24N4O4S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	477.159096	216.8
[M+Na]+	499.141038	225.6
[M-H]-	475.144544	223.5
[M+NH4]+	494.185643	223.1
[M+K]+	515.114978	219.2
[M+H-H2O]+	459.149080	206.4
[M+HCOO]-	521.150021	224.3
[M+CH3COO]-	535.165671	223.9
[M+Na-2H]-	497.126486	216.5
[M]+	476.15127142	221.2
[M]-	476.15236858	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.159096

216.8

[M+Na]+

499.141038

225.6

[M-H]-

475.144544

223.5

[M+NH4]+

494.185643

223.1

[M+K]+

515.114978

219.2

[M+H-H2O]+

459.149080

206.4

[M+HCOO]-

521.150021

224.3

[M+CH3COO]-

535.165671

223.9

[M+Na-2H]-

497.126486

216.5

[M]+

476.15127142

221.2

[M]-

476.15236858

221.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

78431-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe