Melleolide e (C23H30O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30O7/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/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3

InChIKey

SWVWDNGFQHDELB-UHFFFAOYSA-N

Compound name

[2a,7-dihydroxy-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]+	419.20644	203.2
[M+Na]+	441.18838	209.3
[M-H]-	417.19188	205.5
[M+NH4]+	436.23298	214.0
[M+K]+	457.16232	208.1
[M+H-H2O]+	401.19642	195.8
[M+HCOO]-	463.19736	210.6
[M+CH3COO]-	477.21301	222.1
[M+Na-2H]-	439.17383	201.3
[M]+	418.19861	213.3
[M]-	418.19971	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

203.2

[M+Na]+

441.18838

209.3

[M-H]-

417.19188

205.5

[M+NH4]+

436.23298

214.0

[M+K]+

457.16232

208.1

[M+H-H2O]+

401.19642

195.8

[M+HCOO]-

463.19736

210.6

[M+CH3COO]-

477.21301

222.1

[M+Na-2H]-

439.17383

201.3

[M]+

418.19861

213.3

[M]-

418.19971

213.3

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

Melleolide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe