14s,21s-dihdha (C22H32O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O

InChI

InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m0/s1

InChIKey

FRJZMMUVPROLHN-PPFGPZQYSA-N

Compound name

(4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-14,21-dihydroxydocosa-4,7,10,12,16,19-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	195.5
[M+Na]+	383.219288	196.5
[M-H]-	359.222794	189.1
[M+NH4]+	378.263893	189.7
[M+K]+	399.193228	188.8
[M+H-H2O]+	343.227330	189.2
[M+HCOO]-	405.228271	199.1
[M+CH3COO]-	419.243921	208.2
[M+Na-2H]-	381.204736	189.2
[M]+	360.22952142	195.5
[M]-	360.23061858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

195.5

[M+Na]+

383.219288

196.5

[M-H]-

359.222794

189.1

[M+NH4]+

378.263893

189.7

[M+K]+

399.193228

188.8

[M+H-H2O]+

343.227330

189.2

[M+HCOO]-

405.228271

199.1

[M+CH3COO]-

419.243921

208.2

[M+Na-2H]-

381.204736

189.2

[M]+

360.22952142

195.5

[M]-

360.23061858

195.5

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

14s,21s-dihdha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe