5'-hydroxyphenylcarvedilol-sulfate (m7) (C24H26N2O8S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)OS(=O)(=O)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

InChI

InChI=1S/C24H26N2O8S/c1-31-21-10-9-17(34-35(28,29)30)13-23(21)32-12-11-25-14-16(27)15-33-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,16,25-27H,11-12,14-15H2,1H3,(H,28,29,30)

InChIKey

YOIFXDJMLPGVMJ-UHFFFAOYSA-N

Compound name

[3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] 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]+	503.148276	211.2
[M+Na]+	525.130218	216.1
[M-H]-	501.133724	214.4
[M+NH4]+	520.174823	217.8
[M+K]+	541.104158	212.4
[M+H-H2O]+	485.138260	203.2
[M+HCOO]-	547.139201	223.0
[M+CH3COO]-	561.154851	233.4
[M+Na-2H]-	523.115666	215.9
[M]+	502.14045142	220.5
[M]-	502.14154858	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.148276

211.2

[M+Na]+

525.130218

216.1

[M-H]-

501.133724

214.4

[M+NH4]+

520.174823

217.8

[M+K]+

541.104158

212.4

[M+H-H2O]+

485.138260

203.2

[M+HCOO]-

547.139201

223.0

[M+CH3COO]-

561.154851

233.4

[M+Na-2H]-

523.115666

215.9

[M]+

502.14045142

220.5

[M]-

502.14154858

220.5

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

5'-hydroxyphenylcarvedilol-sulfate (m7)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe