PubChemLite - 9-hydroxy-1-(2,6-dyihydroxy-4-methoxyphenyl)-6z,10e,12z,15z-octadecatetraen-1-one (C25H34O5)

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)OC)O)O

InChI

InChI=1S/C25H34O5/c1-3-4-5-6-7-9-12-15-20(26)16-13-10-8-11-14-17-22(27)25-23(28)18-21(30-2)19-24(25)29/h4-5,7,9-10,12-13,15,18-20,26,28-29H,3,6,8,11,14,16-17H2,1-2H3/b5-4-,9-7-,13-10-,15-12+

InChIKey

FLGZWLPCEMIJMW-DEQZWHKXSA-N

Compound name

(6Z,10E,12Z,15Z)-1-(2,6-dihydroxy-4-methoxyphenyl)-9-hydroxyoctadeca-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]+	415.24791	205.4
[M+Na]+	437.22985	208.1
[M-H]-	413.23335	203.1
[M+NH4]+	432.27445	214.0
[M+K]+	453.20379	200.9
[M+H-H2O]+	397.23789	197.8
[M+HCOO]-	459.23883	220.0
[M+CH3COO]-	473.25448	220.8
[M+Na-2H]-	435.21530	199.4
[M]+	414.24008	208.7
[M]-	414.24118	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.24791

205.4

[M+Na]+

437.22985

208.1

[M-H]-

413.23335

203.1

[M+NH4]+

432.27445

214.0

[M+K]+

453.20379

200.9

[M+H-H2O]+

397.23789

197.8

[M+HCOO]-

459.23883

220.0

[M+CH3COO]-

473.25448

220.8

[M+Na-2H]-

435.21530

199.4

[M]+

414.24008

208.7

[M]-

414.24118

208.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe