PubChemLite - 13-hydroxy-5'-o-methylmelledonal (C24H30O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3

InChIKey

GEZFFZYSQRTAPC-UHFFFAOYSA-N

Compound name

[3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-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]+	463.19628	210.0
[M+Na]+	485.17822	216.1
[M-H]-	461.18172	212.2
[M+NH4]+	480.22282	220.5
[M+K]+	501.15216	216.1
[M+H-H2O]+	445.18626	203.4
[M+HCOO]-	507.18720	217.2
[M+CH3COO]-	521.20285	228.7
[M+Na-2H]-	483.16367	210.2
[M]+	462.18845	223.2
[M]-	462.18955	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.19628

210.0

[M+Na]+

485.17822

216.1

[M-H]-

461.18172

212.2

[M+NH4]+

480.22282

220.5

[M+K]+

501.15216

216.1

[M+H-H2O]+

445.18626

203.4

[M+HCOO]-

507.18720

217.2

[M+CH3COO]-

521.20285

228.7

[M+Na-2H]-

483.16367

210.2

[M]+

462.18845

223.2

[M]-

462.18955

223.2

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

13-hydroxy-5'-o-methylmelledonal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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