PubChemLite - Aspidin bb (C25H32O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)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

PLGZOIJJUOHZJA-UHFFFAOYSA-N

Compound name

2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-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	203.3
[M+Na]+	483.19894	210.9
[M-H]-	459.20244	205.6
[M+NH4]+	478.24354	212.2
[M+K]+	499.17288	208.3
[M+H-H2O]+	443.20698	197.3
[M+HCOO]-	505.20792	216.0
[M+CH3COO]-	519.22357	235.6
[M+Na-2H]-	481.18439	196.6
[M]+	460.20917	210.3
[M]-	460.21027	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21700

203.3

[M+Na]+

483.19894

210.9

[M-H]-

459.20244

205.6

[M+NH4]+

478.24354

212.2

[M+K]+

499.17288

208.3

[M+H-H2O]+

443.20698

197.3

[M+HCOO]-

505.20792

216.0

[M+CH3COO]-

519.22357

235.6

[M+Na-2H]-

481.18439

196.6

[M]+

460.20917

210.3

[M]-

460.21027

210.3

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

Aspidin bb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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