PubChemLite - Melleolide f (C23H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3

InChIKey

PAOHIYZPMWDBLO-UHFFFAOYSA-N

Compound name

[2a-hydroxy-3-(hydroxymethyl)-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]+	403.21150	199.9
[M+Na]+	425.19344	206.1
[M-H]-	401.19694	203.4
[M+NH4]+	420.23804	212.0
[M+K]+	441.16738	204.5
[M+H-H2O]+	385.20148	192.0
[M+HCOO]-	447.20242	208.8
[M+CH3COO]-	461.21807	220.3
[M+Na-2H]-	423.17889	198.6
[M]+	402.20367	209.8
[M]-	402.20477	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

199.9

[M+Na]+

425.19344

206.1

[M-H]-

401.19694

203.4

[M+NH4]+

420.23804

212.0

[M+K]+

441.16738

204.5

[M+H-H2O]+

385.20148

192.0

[M+HCOO]-

447.20242

208.8

[M+CH3COO]-

461.21807

220.3

[M+Na-2H]-

423.17889

198.6

[M]+

402.20367

209.8

[M]-

402.20477

209.8

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

Melleolide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe