PubChemLite - 9-hydroxy-1-(2,4,6-trihydroxyphenyl)-6z,10e,12z,15z-octadecatetraen-1-one (C24H32O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C=C\C(C/C=C\CCCCC(=O)C1=C(C=C(C=C1O)O)O)O

InChI

InChI=1S/C24H32O5/c1-2-3-4-5-6-8-11-14-19(25)15-12-9-7-10-13-16-21(27)24-22(28)17-20(26)18-23(24)29/h3-4,6,8-9,11-12,14,17-19,25-26,28-29H,2,5,7,10,13,15-16H2,1H3/b4-3-,8-6-,12-9-,14-11+

InChIKey

IOUZORJQGVEPBC-WYOMFYCUSA-N

Compound name

(6Z,10E,12Z,15Z)-9-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,10,12,15-tetraen-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]+	401.23226	201.5
[M+Na]+	423.21420	204.2
[M-H]-	399.21770	197.9
[M+NH4]+	418.25880	209.9
[M+K]+	439.18814	196.3
[M+H-H2O]+	383.22224	194.3
[M+HCOO]-	445.22318	214.9
[M+CH3COO]-	459.23883	215.7
[M+Na-2H]-	421.19965	195.5
[M]+	400.22443	202.5
[M]-	400.22553	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

201.5

[M+Na]+

423.21420

204.2

[M-H]-

399.21770

197.9

[M+NH4]+

418.25880

209.9

[M+K]+

439.18814

196.3

[M+H-H2O]+

383.22224

194.3

[M+HCOO]-

445.22318

214.9

[M+CH3COO]-

459.23883

215.7

[M+Na-2H]-

421.19965

195.5

[M]+

400.22443

202.5

[M]-

400.22553

202.5

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

9-hydroxy-1-(2,4,6-trihydroxyphenyl)-6z,10e,12z,15z-octadecatetraen-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe