PubChemLite - Kosotoxin (C25H32O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)C)O)C)O)C)O

InChI

InChI=1S/C25H32O8/c1-10(2)17(26)15-21(30)14(19(28)12(5)22(15)33-8)9-25(7)23(31)13(6)20(29)16(24(25)32)18(27)11(3)4/h10-11,28-31H,9H2,1-8H3

InChIKey

WJMWQOAVNBMCKR-UHFFFAOYSA-N

Compound name

6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-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	200.3
[M+Na]+	483.19894	207.5
[M-H]-	459.20244	202.8
[M+NH4]+	478.24354	209.2
[M+K]+	499.17288	206.4
[M+H-H2O]+	443.20698	195.2
[M+HCOO]-	505.20792	211.3
[M+CH3COO]-	519.22357	237.7
[M+Na-2H]-	481.18439	191.8
[M]+	460.20917	206.3
[M]-	460.21027	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21700

200.3

[M+Na]+

483.19894

207.5

[M-H]-

459.20244

202.8

[M+NH4]+

478.24354

209.2

[M+K]+

499.17288

206.4

[M+H-H2O]+

443.20698

195.2

[M+HCOO]-

505.20792

211.3

[M+CH3COO]-

519.22357

237.7

[M+Na-2H]-

481.18439

191.8

[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.

Kosotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe