PubChemLite - Schisanhenol b (C22H26O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)OC)OCO3

InChI

InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1

InChIKey

OGJPBGDUYKEQLA-NEPJUHHUSA-N

Compound name

(9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-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]+	387.18022	191.4
[M+Na]+	409.16216	197.1
[M-H]-	385.16566	194.6
[M+NH4]+	404.20676	197.6
[M+K]+	425.13610	197.0
[M+H-H2O]+	369.17020	187.1
[M+HCOO]-	431.17114	197.1
[M+CH3COO]-	445.18679	194.5
[M+Na-2H]-	407.14761	188.0
[M]+	386.17239	194.3
[M]-	386.17349	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18022

191.4

[M+Na]+

409.16216

197.1

[M-H]-

385.16566

194.6

[M+NH4]+

404.20676

197.6

[M+K]+

425.13610

197.0

[M+H-H2O]+

369.17020

187.1

[M+HCOO]-

431.17114

197.1

[M+CH3COO]-

445.18679

194.5

[M+Na-2H]-

407.14761

188.0

[M]+

386.17239

194.3

[M]-

386.17349

194.3

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

Schisanhenol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe