Avitriptan (C22H30N6O3S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC

InChI

InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3

InChIKey

WRZVGHXUPBWIOO-UHFFFAOYSA-N

Compound name

1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

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]+	459.21730	209.2
[M+Na]+	481.19924	215.8
[M-H]-	457.20274	211.9
[M+NH4]+	476.24384	213.2
[M+K]+	497.17318	208.1
[M+H-H2O]+	441.20728	198.5
[M+HCOO]-	503.20822	217.3
[M+CH3COO]-	517.22387	215.1
[M+Na-2H]-	479.18469	210.4
[M]+	458.20947	211.2
[M]-	458.21057	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21730

209.2

[M+Na]+

481.19924

215.8

[M-H]-

457.20274

211.9

[M+NH4]+

476.24384

213.2

[M+K]+

497.17318

208.1

[M+H-H2O]+

441.20728

198.5

[M+HCOO]-

503.20822

217.3

[M+CH3COO]-

517.22387

215.1

[M+Na-2H]-

479.18469

210.4

[M]+

458.20947

211.2

[M]-

458.21057

211.2

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

Avitriptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe