Uwx2bk4pfs (C23H31N3O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OS(=O)(=O)O)O

InChI

InChI=1S/C23H31N3O7S/c1-17-6-5-7-18(2)23(17)24-22(28)15-26-12-10-25(11-13-26)14-19(27)16-32-20-8-3-4-9-21(20)33-34(29,30)31/h3-9,19,27H,10-16H2,1-2H3,(H,24,28)(H,29,30,31)

InChIKey

NVBJMZRBIXGUAX-UHFFFAOYSA-N

Compound name

[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl] hydrogen sulfate

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]+	494.195536	212.3
[M+Na]+	516.177478	213.6
[M-H]-	492.180984	215.2
[M+NH4]+	511.222083	214.3
[M+K]+	532.151418	210.0
[M+H-H2O]+	476.185520	202.1
[M+HCOO]-	538.186461	219.3
[M+CH3COO]-	552.202111	234.7
[M+Na-2H]-	514.162926	211.1
[M]+	493.18771142	214.0
[M]-	493.18880858	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.195536

212.3

[M+Na]+

516.177478

213.6

[M-H]-

492.180984

215.2

[M+NH4]+

511.222083

214.3

[M+K]+

532.151418

210.0

[M+H-H2O]+

476.185520

202.1

[M+HCOO]-

538.186461

219.3

[M+CH3COO]-

552.202111

234.7

[M+Na-2H]-

514.162926

211.1

[M]+

493.18771142

214.0

[M]-

493.18880858

214.0

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

Uwx2bk4pfs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe