8s,15s-dihpete (C20H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1

InChIKey

CXDIKCDVBUPCCG-HCCKYKKOSA-N

Compound name

(5Z,8S,9E,11Z,13E,15S)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic 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]+	369.227156	194.2
[M+Na]+	391.209098	195.0
[M-H]-	367.212604	187.9
[M+NH4]+	386.253703	192.8
[M+K]+	407.183038	190.1
[M+H-H2O]+	351.217140	187.4
[M+HCOO]-	413.218081	200.5
[M+CH3COO]-	427.233731	209.2
[M+Na-2H]-	389.194546	189.0
[M]+	368.21933142	197.9
[M]-	368.22042858	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.227156

194.2

[M+Na]+

391.209098

195.0

[M-H]-

367.212604

187.9

[M+NH4]+

386.253703

192.8

[M+K]+

407.183038

190.1

[M+H-H2O]+

351.217140

187.4

[M+HCOO]-

413.218081

200.5

[M+CH3COO]-

427.233731

209.2

[M+Na-2H]-

389.194546

189.0

[M]+

368.21933142

197.9

[M]-

368.22042858

197.9

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

8s,15s-dihpete

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe