PubChemLite - Hexoprenaline (C22H32N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O

InChI

InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2

InChIKey

OXLZNBCNGJWPRV-UHFFFAOYSA-N

Compound name

4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol

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]+	421.23332	204.2
[M+Na]+	443.21526	210.3
[M+NH4]+	438.25986	206.4
[M+K]+	459.18920	207.1
[M-H]-	419.21876	204.0
[M+Na-2H]-	441.20071	205.0
[M]+	420.22549	204.3
[M]-	420.22659	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23332

204.2

[M+Na]+

443.21526

210.3

[M+NH4]+

438.25986

206.4

[M+K]+

459.18920

207.1

[M-H]-

419.21876

204.0

[M+Na-2H]-

441.20071

205.0

[M]+

420.22549

204.3

[M]-

420.22659

204.3

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

Hexoprenaline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe