PubChemLite - Stemobenoid b (C34H38O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1O)OC)OC2=CC(=CC(=C2C)CCC3=CC=CC=C3OC)OC)CCC4=CC=CC=C4OC

InChI

InChI=1S/C34H38O6/c1-22-26(16-15-24-11-7-9-13-30(24)37-4)19-27(36-3)20-32(22)40-34-28(23(2)29(35)21-33(34)39-6)18-17-25-12-8-10-14-31(25)38-5/h7-14,19-21,35H,15-18H2,1-6H3

InChIKey

AUIQCZNJWGIXOM-UHFFFAOYSA-N

Compound name

5-methoxy-4-[5-methoxy-3-[2-(2-methoxyphenyl)ethyl]-2-methylphenoxy]-3-[2-(2-methoxyphenyl)ethyl]-2-methylphenol

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]+	543.27413	239.6
[M+Na]+	565.25607	245.7
[M-H]-	541.25957	250.9
[M+NH4]+	560.30067	243.8
[M+K]+	581.23001	241.4
[M+H-H2O]+	525.26411	226.1
[M+HCOO]-	587.26505	258.1
[M+CH3COO]-	601.28070	253.6
[M+Na-2H]-	563.24152	234.7
[M]+	542.26630	249.4
[M]-	542.26740	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.27413

239.6

[M+Na]+

565.25607

245.7

[M-H]-

541.25957

250.9

[M+NH4]+

560.30067

243.8

[M+K]+

581.23001

241.4

[M+H-H2O]+

525.26411

226.1

[M+HCOO]-

587.26505

258.1

[M+CH3COO]-

601.28070

253.6

[M+Na-2H]-

563.24152

234.7

[M]+

542.26630

249.4

[M]-

542.26740

249.4

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

Stemobenoid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe