PubChemLite - P-aspidin (C25H32O8)

Structural Information

Molecular Formula

SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)C)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O

InChI

InChI=1S/C25H32O8/c1-7-9-15(26)17-19(28)12(3)22(33-6)13(20(17)29)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3

InChIKey

RHHXCNHESMAVTJ-UHFFFAOYSA-N

Compound name

2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-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]+	461.21700	209.6
[M+Na]+	483.19894	219.4
[M+NH4]+	478.24354	212.5
[M+K]+	499.17288	214.7
[M-H]-	459.20244	208.4
[M+Na-2H]-	481.18439	210.3
[M]+	460.20917	210.4
[M]-	460.21027	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21700

209.6

[M+Na]+

483.19894

219.4

[M+NH4]+

478.24354

212.5

[M+K]+

499.17288

214.7

[M-H]-

459.20244

208.4

[M+Na-2H]-

481.18439

210.3

[M]+

460.20917

210.4

[M]-

460.21027

210.4

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

P-aspidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe