PubChemLite - 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]+	433.22208	204.0
[M+Na]+	455.20402	207.8
[M+NH4]+	450.24862	208.8
[M+K]+	471.17796	202.2
[M-H]-	431.20752	201.0
[M+Na-2H]-	453.18947	203.8
[M]+	432.21425	202.7
[M]-	432.21535	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.22208

204.0

[M+Na]+

455.20402

207.8

[M+NH4]+

450.24862

208.8

[M+K]+

471.17796

202.2

[M-H]-

431.20752

201.0

[M+Na-2H]-

453.18947

203.8

[M]+

432.21425

202.7

[M]-

432.21535

202.7

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