5'-o-methylmelledonal (C24H30O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C)O)OC

InChI

InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3

InChIKey

PETDNGRBYPTDNI-UHFFFAOYSA-N

Compound name

(3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[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]+	447.201336	206.0
[M+Na]+	469.183278	213.1
[M-H]-	445.186784	209.7
[M+NH4]+	464.227883	218.1
[M+K]+	485.157218	212.7
[M+H-H2O]+	429.191320	199.4
[M+HCOO]-	491.192261	214.7
[M+CH3COO]-	505.207911	228.2
[M+Na-2H]-	467.168726	206.2
[M]+	446.19351142	219.5
[M]-	446.19460858	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.201336

206.0

[M+Na]+

469.183278

213.1

[M-H]-

445.186784

209.7

[M+NH4]+

464.227883

218.1

[M+K]+

485.157218

212.7

[M+H-H2O]+

429.191320

199.4

[M+HCOO]-

491.192261

214.7

[M+CH3COO]-

505.207911

228.2

[M+Na-2H]-

467.168726

206.2

[M]+

446.19351142

219.5

[M]-

446.19460858

219.5

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

5'-o-methylmelledonal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe