PubChemLite - 5s-hydroperoxy-18r-hepe (C20H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1

InChIKey

JIOJPWROWDJRKM-NNQKPOSRSA-N

Compound name

(5S,6E,8Z,11Z,14Z,16E,18R)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic 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]+	351.21660	190.7
[M+Na]+	373.19854	192.0
[M-H]-	349.20204	184.5
[M+NH4]+	368.24314	187.5
[M+K]+	389.17248	185.9
[M+H-H2O]+	333.20658	184.3
[M+HCOO]-	395.20752	196.4
[M+CH3COO]-	409.22317	205.7
[M+Na-2H]-	371.18399	185.4
[M]+	350.20877	192.2
[M]-	350.20987	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

190.7

[M+Na]+

373.19854

192.0

[M-H]-

349.20204

184.5

[M+NH4]+

368.24314

187.5

[M+K]+

389.17248

185.9

[M+H-H2O]+

333.20658

184.3

[M+HCOO]-

395.20752

196.4

[M+CH3COO]-

409.22317

205.7

[M+Na-2H]-

371.18399

185.4

[M]+

350.20877

192.2

[M]-

350.20987

192.2

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

5s-hydroperoxy-18r-hepe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe