CID 68363

Octaverine hydrochloride

Structural Information

Molecular Formula

C₂₃H₂₇NO₅

SMILES

CCOC1=CC(=CC(=C1OCC)OCC)C2=NC=CC3=CC(=C(C=C32)OC)OC

InChI

InChI=1S/C23H27NO5/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22/h9-14H,6-8H2,1-5H3

InChIKey

NGIFHAUKQGDVSR-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 725
Patents: 397.18893 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

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]+	398.19621	197.6
[M+Na]+	420.17815	206.1
[M-H]-	396.18165	204.1
[M+NH4]+	415.22275	208.8
[M+K]+	436.15209	202.9
[M+H-H2O]+	380.18619	187.0
[M+HCOO]-	442.18713	217.8
[M+CH3COO]-	456.20278	226.5
[M+Na-2H]-	418.16360	199.6
[M]+	397.18838	208.1
[M]-	397.18948	208.1

Literature stripe

literature stripe

Patent stripe

patents stripe