Melleolide g (C24H32O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)CO)CO)O)C)O)OC

InChI

InChI=1S/C24H32O7/c1-13-5-16(30-4)7-18(27)20(13)21(28)31-19-10-23(3)17-9-22(2,12-26)8-14(17)6-15(11-25)24(19,23)29/h5-7,14,17,19,25-27,29H,8-12H2,1-4H3

InChIKey

GGQLLLSSCCXUBL-UHFFFAOYSA-N

Compound name

[2a-hydroxy-3,6-bis(hydroxymethyl)-6,7b-dimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[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]+	433.222076	206.2
[M+Na]+	455.204018	211.5
[M-H]-	431.207524	209.3
[M+NH4]+	450.248623	216.8
[M+K]+	471.177958	210.6
[M+H-H2O]+	415.212060	198.0
[M+HCOO]-	477.213001	214.8
[M+CH3COO]-	491.228651	225.3
[M+Na-2H]-	453.189466	204.8
[M]+	432.21425142	217.8
[M]-	432.21534858	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.222076

206.2

[M+Na]+

455.204018

211.5

[M-H]-

431.207524

209.3

[M+NH4]+

450.248623

216.8

[M+K]+

471.177958

210.6

[M+H-H2O]+

415.212060

198.0

[M+HCOO]-

477.213001

214.8

[M+CH3COO]-

491.228651

225.3

[M+Na-2H]-

453.189466

204.8

[M]+

432.21425142

217.8

[M]-

432.21534858

217.8

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

Melleolide g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe