PubChemLite - Homomallopallidol (C26H32O8)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)C1=C(C(=C(C(=C1O)C)OC)CC2=C3C(=C(C(=C2O)C)O)C(=O)CC(O3)(C)C)O

InChI

InChI=1S/C26H32O8/c1-8-11(2)19(28)18-22(31)13(4)24(33-7)15(23(18)32)9-14-20(29)12(3)21(30)17-16(27)10-26(5,6)34-25(14)17/h11,29-32H,8-10H2,1-7H3

InChIKey

QCAMMMGIRUNLNF-UHFFFAOYSA-N

Compound name

8-[[2,4-dihydroxy-6-methoxy-5-methyl-3-(2-methylbutanoyl)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]+	473.21700	210.8
[M+Na]+	495.19894	218.9
[M-H]-	471.20244	214.8
[M+NH4]+	490.24354	219.0
[M+K]+	511.17288	217.7
[M+H-H2O]+	455.20698	204.2
[M+HCOO]-	517.20792	220.0
[M+CH3COO]-	531.22357	239.9
[M+Na-2H]-	493.18439	205.7
[M]+	472.20917	217.3
[M]-	472.21027	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21700

210.8

[M+Na]+

495.19894

218.9

[M-H]-

471.20244

214.8

[M+NH4]+

490.24354

219.0

[M+K]+

511.17288

217.7

[M+H-H2O]+

455.20698

204.2

[M+HCOO]-

517.20792

220.0

[M+CH3COO]-

531.22357

239.9

[M+Na-2H]-

493.18439

205.7

[M]+

472.20917

217.3

[M]-

472.21027

217.3

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

Homomallopallidol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe