PubChemLite - Mallopallidol (C25H30O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C(=C1O)C(=O)CC(O2)(C)C)CC3=C(C(=C(C(=C3O)C(=O)C(C)C)O)C)OC)O

InChI

InChI=1S/C25H30O8/c1-10(2)18(27)17-21(30)12(4)23(32-7)14(22(17)31)8-13-19(28)11(3)20(29)16-15(26)9-25(5,6)33-24(13)16/h10,28-31H,8-9H2,1-7H3

InChIKey

OPFISTFKTOJFJH-UHFFFAOYSA-N

Compound name

8-[[2,4-dihydroxy-6-methoxy-5-methyl-3-(2-methylpropanoyl)phenyl]methyl]-5,7-dihydroxy-2,2,6-trimethyl-3H-chromen-4-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]+	459.20134	206.3
[M+Na]+	481.18328	214.9
[M-H]-	457.18678	210.6
[M+NH4]+	476.22788	215.1
[M+K]+	497.15722	213.8
[M+H-H2O]+	441.19132	199.9
[M+HCOO]-	503.19226	215.9
[M+CH3COO]-	517.20791	237.0
[M+Na-2H]-	479.16873	201.7
[M]+	458.19351	212.6
[M]-	458.19461	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.20134

206.3

[M+Na]+

481.18328

214.9

[M-H]-

457.18678

210.6

[M+NH4]+

476.22788

215.1

[M+K]+

497.15722

213.8

[M+H-H2O]+

441.19132

199.9

[M+HCOO]-

503.19226

215.9

[M+CH3COO]-

517.20791

237.0

[M+Na-2H]-

479.16873

201.7

[M]+

458.19351

212.6

[M]-

458.19461

212.6

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

Mallopallidol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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