PubChemLite - 4s-hydroperoxy-17s-hdha (C22H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1

InChIKey

ZKUDWLWHTKEJGJ-OSKNXYPTSA-N

Compound name

(4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-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]+	377.23226	197.9
[M+Na]+	399.21420	198.8
[M-H]-	375.21770	191.4
[M+NH4]+	394.25880	193.0
[M+K]+	415.18814	191.6
[M+H-H2O]+	359.22224	191.3
[M+HCOO]-	421.22318	201.7
[M+CH3COO]-	435.23883	210.3
[M+Na-2H]-	397.19965	191.7
[M]+	376.22443	199.3
[M]-	376.22553	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

197.9

[M+Na]+

399.21420

198.8

[M-H]-

375.21770

191.4

[M+NH4]+

394.25880

193.0

[M+K]+

415.18814

191.6

[M+H-H2O]+

359.22224

191.3

[M+HCOO]-

421.22318

201.7

[M+CH3COO]-

435.23883

210.3

[M+Na-2H]-

397.19965

191.7

[M]+

376.22443

199.3

[M]-

376.22553

199.3

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

4s-hydroperoxy-17s-hdha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe