PubChemLite - Albaspidin (C25H32O8)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

LERMFXSHTYHCCM-UHFFFAOYSA-N

Compound name

2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)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	205.7
[M+Na]+	483.19894	214.7
[M+NH4]+	478.24354	209.7
[M+K]+	499.17288	208.7
[M-H]-	459.20244	204.0
[M+Na-2H]-	481.18439	207.5
[M]+	460.20917	206.3
[M]-	460.21027	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21700

205.7

[M+Na]+

483.19894

214.7

[M+NH4]+

478.24354

209.7

[M+K]+

499.17288

208.7

[M-H]-

459.20244

204.0

[M+Na-2H]-

481.18439

207.5

[M]+

460.20917

206.3

[M]-

460.21027

206.3

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

Albaspidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe