PubChemLite - 13-hydroxydihydromelleolide (C23H30O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)CO)O)C)O)O

InChI

InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3

InChIKey

ABFOJGYAILKEJB-UHFFFAOYSA-N

Compound name

[2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[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]+	419.20644	204.0
[M+Na]+	441.18838	210.6
[M-H]-	417.19188	206.4
[M+NH4]+	436.23298	216.6
[M+K]+	457.16232	209.1
[M+H-H2O]+	401.19642	197.3
[M+HCOO]-	463.19736	211.4
[M+CH3COO]-	477.21301	220.5
[M+Na-2H]-	439.17383	204.0
[M]+	418.19861	214.4
[M]-	418.19971	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

204.0

[M+Na]+

441.18838

210.6

[M-H]-

417.19188

206.4

[M+NH4]+

436.23298

216.6

[M+K]+

457.16232

209.1

[M+H-H2O]+

401.19642

197.3

[M+HCOO]-

463.19736

211.4

[M+CH3COO]-

477.21301

220.5

[M+Na-2H]-

439.17383

204.0

[M]+

418.19861

214.4

[M]-

418.19971

214.4

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

13-hydroxydihydromelleolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe