PubChemLite - 10-hydroxymelleolide (C23H28O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H28O7/c1-11-5-14(25)7-15(26)17(11)20(28)30-16-9-22(4)18-12(8-21(2,3)19(18)27)6-13(10-24)23(16,22)29/h5-7,10,12,16,18-19,25-27,29H,8-9H2,1-4H3

InChIKey

VNRLQDGXGABKPC-UHFFFAOYSA-N

Compound name

(3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-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]+	417.19078	200.3
[M+Na]+	439.17272	207.1
[M-H]-	415.17622	203.9
[M+NH4]+	434.21732	211.8
[M+K]+	455.14666	205.9
[M+H-H2O]+	399.18076	192.7
[M+HCOO]-	461.18170	209.4
[M+CH3COO]-	475.19735	223.4
[M+Na-2H]-	437.15817	199.0
[M]+	416.18295	211.4
[M]-	416.18405	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19078

200.3

[M+Na]+

439.17272

207.1

[M-H]-

415.17622

203.9

[M+NH4]+

434.21732

211.8

[M+K]+

455.14666

205.9

[M+H-H2O]+

399.18076

192.7

[M+HCOO]-

461.18170

209.4

[M+CH3COO]-

475.19735

223.4

[M+Na-2H]-

437.15817

199.0

[M]+

416.18295

211.4

[M]-

416.18405

211.4

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

10-hydroxymelleolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe