PubChemLite - N-ethylveratramine hydrochloride (C29H43NO2)

Structural Information

Molecular Formula

SMILES

CCN1CC(CC(C1C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O)C

InChI

InChI=1S/C29H43NO2/c1-6-30-16-17(2)13-27(32)28(30)19(4)22-9-10-23-24-8-7-20-14-21(31)11-12-29(20,5)26(24)15-25(23)18(22)3/h7,9-10,17,19,21,24,26-28,31-32H,6,8,11-16H2,1-5H3

InChIKey

SUCIWSYKVJYIBF-UHFFFAOYSA-N

Compound name

1-ethyl-2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-ol

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]+	438.33666	215.2
[M+Na]+	460.31860	218.6
[M-H]-	436.32210	218.4
[M+NH4]+	455.36320	229.0
[M+K]+	476.29254	211.0
[M+H-H2O]+	420.32664	206.6
[M+HCOO]-	482.32758	218.4
[M+CH3COO]-	496.34323	220.3
[M+Na-2H]-	458.30405	207.5
[M]+	437.32883	208.4
[M]-	437.32993	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.33666

215.2

[M+Na]+

460.31860

218.6

[M-H]-

436.32210

218.4

[M+NH4]+

455.36320

229.0

[M+K]+

476.29254

211.0

[M+H-H2O]+

420.32664

206.6

[M+HCOO]-

482.32758

218.4

[M+CH3COO]-

496.34323

220.3

[M+Na-2H]-

458.30405

207.5

[M]+

437.32883

208.4

[M]-

437.32993

208.4

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

N-ethylveratramine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe