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]+	361.237346	193.0
[M+Na]+	383.219288	194.1
[M-H]-	359.222794	187.2
[M+NH4]+	378.263893	188.1
[M+K]+	399.193228	188.1
[M+H-H2O]+	343.227330	188.0
[M+HCOO]-	405.228271	189.1
[M+CH3COO]-	419.243921	210.1
[M+Na-2H]-	381.204736	185.5
[M]+	360.22952142	191.3
[M]-	360.23061858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

193.0

[M+Na]+

383.219288

194.1

[M-H]-

359.222794

187.2

[M+NH4]+

378.263893

188.1

[M+K]+

399.193228

188.1

[M+H-H2O]+

343.227330

188.0

[M+HCOO]-

405.228271

189.1

[M+CH3COO]-

419.243921

210.1

[M+Na-2H]-

381.204736

185.5

[M]+

360.22952142

191.3

[M]-

360.23061858

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