PubChemLite - [2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate (C24H32O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)CO)O)C)O)OC

InChI

InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3

InChIKey

XXMVVKDVYBWXPQ-UHFFFAOYSA-N

Compound name

[2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate

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]+	449.21700	209.2
[M+Na]+	471.19894	215.5
[M-H]-	447.20244	211.5
[M+NH4]+	466.24354	220.6
[M+K]+	487.17288	215.1
[M+H-H2O]+	431.20698	202.7
[M+HCOO]-	493.20792	216.2
[M+CH3COO]-	507.22357	227.0
[M+Na-2H]-	469.18439	208.8
[M]+	448.20917	221.7
[M]-	448.21027	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.21700

209.2

[M+Na]+

471.19894

215.5

[M-H]-

447.20244

211.5

[M+NH4]+

466.24354

220.6

[M+K]+

487.17288

215.1

[M+H-H2O]+

431.20698

202.7

[M+HCOO]-

493.20792

216.2

[M+CH3COO]-

507.22357

227.0

[M+Na-2H]-

469.18439

208.8

[M]+

448.20917

221.7

[M]-

448.21027

221.7

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

[2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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