Asocainol (C27H31NO3)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CCC4=CC=CC=C4)C=CC(=C3O)OC

InChI

InChI=1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3

InChIKey

IORHSKBXWWSQME-UHFFFAOYSA-N

Compound name

4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-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]+	418.237676	208.5
[M+Na]+	440.219618	203.9
[M-H]-	416.223124	205.7
[M+NH4]+	435.264223	205.9
[M+K]+	456.193558	204.3
[M+H-H2O]+	400.227660	197.1
[M+HCOO]-	462.228601	206.3
[M+CH3COO]-	476.244251	206.7
[M+Na-2H]-	438.205066	207.0
[M]+	417.22985142	205.9
[M]-	417.23094858	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.237676

208.5

[M+Na]+

440.219618

203.9

[M-H]-

416.223124

205.7

[M+NH4]+

435.264223

205.9

[M+K]+

456.193558

204.3

[M+H-H2O]+

400.227660

197.1

[M+HCOO]-

462.228601

206.3

[M+CH3COO]-

476.244251

206.7

[M+Na-2H]-

438.205066

207.0

[M]+

417.22985142

205.9

[M]-

417.23094858

205.9

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

Asocainol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe