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	198.2
[M+Na]+	483.19894	206.3
[M-H]-	459.20244	200.5
[M+NH4]+	478.24354	209.2
[M+K]+	499.17288	203.8
[M+H-H2O]+	443.20698	194.1
[M+HCOO]-	505.20792	209.8
[M+CH3COO]-	519.22357	235.0
[M+Na-2H]-	481.18439	193.0
[M]+	460.20917	203.9
[M]-	460.21027	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21700

198.2

[M+Na]+

483.19894

206.3

[M-H]-

459.20244

200.5

[M+NH4]+

478.24354

209.2

[M+K]+

499.17288

203.8

[M+H-H2O]+

443.20698

194.1

[M+HCOO]-

505.20792

209.8

[M+CH3COO]-

519.22357

235.0

[M+Na-2H]-

481.18439

193.0

[M]+

460.20917

203.9

[M]-

460.21027

203.9

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