Melleolide b (C24H32O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O7/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/h6-8,13,17,19-20,25-27,29H,9-11H2,1-5H3

InChIKey

NHDJKXOHRUHQHG-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-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]+	433.222076	205.6
[M+Na]+	455.204018	211.7
[M-H]-	431.207524	209.0
[M+NH4]+	450.248623	216.5
[M+K]+	471.177958	210.9
[M+H-H2O]+	415.212060	197.8
[M+HCOO]-	477.213001	214.1
[M+CH3COO]-	491.228651	226.7
[M+Na-2H]-	453.189466	203.8
[M]+	432.21425142	217.6
[M]-	432.21534858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.222076

205.6

[M+Na]+

455.204018

211.7

[M-H]-

431.207524

209.0

[M+NH4]+

450.248623

216.5

[M+K]+

471.177958

210.9

[M+H-H2O]+

415.212060

197.8

[M+HCOO]-

477.213001

214.1

[M+CH3COO]-

491.228651

226.7

[M+Na-2H]-

453.189466

203.8

[M]+

432.21425142

217.6

[M]-

432.21534858

217.6

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

Melleolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe