PubChemLite - Chembl5091275 (C28H38O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC1=CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O

InChI

InChI=1S/C28H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h5-6,8-9,11-12,20,30-31H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-

InChIKey

FYDWMDBDVFBVJY-AGRJPVHOSA-N

Compound name

2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienyl]-5,7-dihydroxy-6,8-dimethylchromen-4-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]+	439.28428	213.8
[M+Na]+	461.26622	220.0
[M-H]-	437.26972	215.2
[M+NH4]+	456.31082	222.8
[M+K]+	477.24016	212.4
[M+H-H2O]+	421.27426	205.6
[M+HCOO]-	483.27520	229.1
[M+CH3COO]-	497.29085	231.6
[M+Na-2H]-	459.25167	210.8
[M]+	438.27645	221.1
[M]-	438.27755	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.28428

213.8

[M+Na]+

461.26622

220.0

[M-H]-

437.26972

215.2

[M+NH4]+

456.31082

222.8

[M+K]+

477.24016

212.4

[M+H-H2O]+

421.27426

205.6

[M+HCOO]-

483.27520

229.1

[M+CH3COO]-

497.29085

231.6

[M+Na-2H]-

459.25167

210.8

[M]+

438.27645

221.1

[M]-

438.27755

221.1

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

Chembl5091275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe