(2e,4e,6e,8e,10e,12e,14e)-2,3,6,11,15-pentamethylheptadeca-2,4,6,8,10,12,14-heptaenedioic acid (C22H28O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C(=C(/C)\C(=O)O)\C)\C)/CC(=O)O

InChI

InChI=1S/C22H28O4/c1-16(11-8-12-18(3)15-21(23)24)9-6-7-10-17(2)13-14-19(4)20(5)22(25)26/h6-14H,15H2,1-5H3,(H,23,24)(H,25,26)/b7-6+,11-8+,14-13+,16-9+,17-10+,18-12+,20-19+

InChIKey

UZBUWNPEWMXXEH-ZFDKUGFCSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-2,3,6,11,15-pentamethylheptadeca-2,4,6,8,10,12,14-heptaenedioic acid

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]+	357.206036	189.7
[M+Na]+	379.187978	191.3
[M-H]-	355.191484	185.4
[M+NH4]+	374.232583	193.4
[M+K]+	395.161918	185.3
[M+H-H2O]+	339.196020	184.4
[M+HCOO]-	401.196961	187.5
[M+CH3COO]-	415.212611	211.8
[M+Na-2H]-	377.173426	179.6
[M]+	356.19821142	187.8
[M]-	356.19930858	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.206036

189.7

[M+Na]+

379.187978

191.3

[M-H]-

355.191484

185.4

[M+NH4]+

374.232583

193.4

[M+K]+

395.161918

185.3

[M+H-H2O]+

339.196020

184.4

[M+HCOO]-

401.196961

187.5

[M+CH3COO]-

415.212611

211.8

[M+Na-2H]-

377.173426

179.6

[M]+

356.19821142

187.8

[M]-

356.19930858

187.8

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

(2e,4e,6e,8e,10e,12e,14e)-2,3,6,11,15-pentamethylheptadeca-2,4,6,8,10,12,14-heptaenedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe