PubChemLite - Melleolide h (C24H30O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)C=O)O)C)O)OC

InChI

InChI=1S/C24H30O7/c1-12-6-15(30-5)8-16(26)18(12)21(28)31-17-10-23(4)19-13(9-22(2,3)20(19)27)7-14(11-25)24(17,23)29/h6-8,11,13,17,19-20,26-27,29H,9-10H2,1-5H3

InChIKey

NQAHWJIWYRYXFP-UHFFFAOYSA-N

Compound name

(3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-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]+	431.20644	202.6
[M+Na]+	453.18838	209.4
[M-H]-	429.19188	207.4
[M+NH4]+	448.23298	214.2
[M+K]+	469.16232	208.8
[M+H-H2O]+	413.19642	194.7
[M+HCOO]-	475.19736	212.9
[M+CH3COO]-	489.21301	228.0
[M+Na-2H]-	451.17383	201.3
[M]+	430.19861	215.7
[M]-	430.19971	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20644

202.6

[M+Na]+

453.18838

209.4

[M-H]-

429.19188

207.4

[M+NH4]+

448.23298

214.2

[M+K]+

469.16232

208.8

[M+H-H2O]+

413.19642

194.7

[M+HCOO]-

475.19736

212.9

[M+CH3COO]-

489.21301

228.0

[M+Na-2H]-

451.17383

201.3

[M]+

430.19861

215.7

[M]-

430.19971

215.7

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

Melleolide h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe