PubChemLite - (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 (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]+	447.20134	206.0
[M+Na]+	469.18328	213.1
[M-H]-	445.18678	209.7
[M+NH4]+	464.22788	218.1
[M+K]+	485.15722	212.7
[M+H-H2O]+	429.19132	199.4
[M+HCOO]-	491.19226	214.7
[M+CH3COO]-	505.20791	228.2
[M+Na-2H]-	467.16873	206.2
[M]+	446.19351	219.5
[M]-	446.19461	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20134

206.0

[M+Na]+

469.18328

213.1

[M-H]-

445.18678

209.7

[M+NH4]+

464.22788

218.1

[M+K]+

485.15722

212.7

[M+H-H2O]+

429.19132

199.4

[M+HCOO]-

491.19226

214.7

[M+CH3COO]-

505.20791

228.2

[M+Na-2H]-

467.16873

206.2

[M]+

446.19351

219.5

[M]-

446.19461

219.5

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

(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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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