PubChemLite - Vatinoxan (C20H26N4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NCCN1C(=O)NC[C@]12CCN3CCC4=C([C@@H]3C2)OC5=CC=CC=C45

InChI

InChI=1S/C20H26N4O4S/c1-29(26,27)22-8-11-24-19(25)21-13-20(24)7-10-23-9-6-15-14-4-2-3-5-17(14)28-18(15)16(23)12-20/h2-5,16,22H,6-13H2,1H3,(H,21,25)/t16-,20+/m0/s1

InChIKey

GTBKISRCRQUFNL-OXJNMPFZSA-N

Compound name

N-[2-[(2R,12bS)-2'-oxospiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,5'-imidazolidine]-1'-yl]ethyl]methanesulfonamide

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]+	419.17476	194.2
[M+Na]+	441.15670	201.8
[M-H]-	417.16020	197.4
[M+NH4]+	436.20130	207.6
[M+K]+	457.13064	197.3
[M+H-H2O]+	401.16474	188.0
[M+HCOO]-	463.16568	200.0
[M+CH3COO]-	477.18133	202.0
[M+Na-2H]-	439.14215	197.1
[M]+	418.16693	194.9
[M]-	418.16803	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17476

194.2

[M+Na]+

441.15670

201.8

[M-H]-

417.16020

197.4

[M+NH4]+

436.20130

207.6

[M+K]+

457.13064

197.3

[M+H-H2O]+

401.16474

188.0

[M+HCOO]-

463.16568

200.0

[M+CH3COO]-

477.18133

202.0

[M+Na-2H]-

439.14215

197.1

[M]+

418.16693

194.9

[M]-

418.16803

194.9

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

Vatinoxan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe