PubChemLite - Nsc657171 (C24H30O8)

Structural Information

Molecular Formula

SMILES

CC1C(C2(C(C(=CC1(C2OC(=O)C)CC=C)OC)O)OC)C3=CC4=C(C(=C3)OC)OCO4

InChI

InChI=1S/C24H30O8/c1-7-8-23-11-18(28-5)21(26)24(29-6,22(23)32-14(3)25)19(13(23)2)15-9-16(27-4)20-17(10-15)30-12-31-20/h7,9-11,13,19,21-22,26H,1,8,12H2,2-6H3

InChIKey

JOVUASOEFFIFHT-UHFFFAOYSA-N

Compound name

[4-hydroxy-3,5-dimethoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate

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]+	447.20134	201.3
[M+Na]+	469.18328	209.2
[M-H]-	445.18678	208.5
[M+NH4]+	464.22788	217.7
[M+K]+	485.15722	208.9
[M+H-H2O]+	429.19132	197.8
[M+HCOO]-	491.19226	214.1
[M+CH3COO]-	505.20791	231.4
[M+Na-2H]-	467.16873	201.7
[M]+	446.19351	211.7
[M]-	446.19461	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20134

201.3

[M+Na]+

469.18328

209.2

[M-H]-

445.18678

208.5

[M+NH4]+

464.22788

217.7

[M+K]+

485.15722

208.9

[M+H-H2O]+

429.19132

197.8

[M+HCOO]-

491.19226

214.1

[M+CH3COO]-

505.20791

231.4

[M+Na-2H]-

467.16873

201.7

[M]+

446.19351

211.7

[M]-

446.19461

211.7

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

Nsc657171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe