PubChemLite - 65792-05-4 (C26H34O8)

Structural Information

Molecular Formula

SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)CC)O)C)O)C)O)C)OC

InChI

InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3

InChIKey

NQGCBDWQKDAGTK-UHFFFAOYSA-N

Compound name

6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one

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]+	475.23265	206.3
[M+Na]+	497.21459	213.3
[M-H]-	473.21809	208.5
[M+NH4]+	492.25919	214.7
[M+K]+	513.18853	211.3
[M+H-H2O]+	457.22263	200.6
[M+HCOO]-	519.22357	217.8
[M+CH3COO]-	533.23922	239.5
[M+Na-2H]-	495.20004	198.2
[M]+	474.22482	213.1
[M]-	474.22592	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.23265

206.3

[M+Na]+

497.21459

213.3

[M-H]-

473.21809

208.5

[M+NH4]+

492.25919

214.7

[M+K]+

513.18853

211.3

[M+H-H2O]+

457.22263

200.6

[M+HCOO]-

519.22357

217.8

[M+CH3COO]-

533.23922

239.5

[M+Na-2H]-

495.20004

198.2

[M]+

474.22482

213.1

[M]-

474.22592

213.1

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

65792-05-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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