PubChemLite - 7,9,13,17-tetramethyl-7s,14s-dihydroxy-2e,4e,8e,10e,12e,16-octadecahexaenoic acid (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@@H](/C(=C/C=C/C(=C/[C@](C)(C/C=C/C=C/C(=O)O)O)/C)/C)O)C

InChI

InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22-/m0/s1

InChIKey

AJIPQLGQGAHQQV-CGIKTRLWSA-N

Compound name

(2E,4E,7S,8E,10E,12E,14S)-7,14-dihydroxy-7,9,13,17-tetramethyloctadeca-2,4,8,10,12,16-hexaenoic 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]+	361.23735	193.0
[M+Na]+	383.21929	194.1
[M-H]-	359.22279	187.2
[M+NH4]+	378.26389	188.1
[M+K]+	399.19323	188.1
[M+H-H2O]+	343.22733	188.0
[M+HCOO]-	405.22827	189.1
[M+CH3COO]-	419.24392	210.1
[M+Na-2H]-	381.20474	185.5
[M]+	360.22952	191.3
[M]-	360.23062	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

193.0

[M+Na]+

383.21929

194.1

[M-H]-

359.22279

187.2

[M+NH4]+

378.26389

188.1

[M+K]+

399.19323

188.1

[M+H-H2O]+

343.22733

188.0

[M+HCOO]-

405.22827

189.1

[M+CH3COO]-

419.24392

210.1

[M+Na-2H]-

381.20474

185.5

[M]+

360.22952

191.3

[M]-

360.23062

191.3

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

7,9,13,17-tetramethyl-7s,14s-dihydroxy-2e,4e,8e,10e,12e,16-octadecahexaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe