20-hydroxylipoxin b4 (C20H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O6/c21-16-9-5-8-14-19(24)18(23)13-7-4-2-1-3-6-11-17(22)12-10-15-20(25)26/h1-4,6-7,11,13,17-19,21-24H,5,8-10,12,14-16H2,(H,25,26)/b3-1-,4-2+,11-6+,13-7+/t17-,18-,19+/m1/s1

InChIKey

ZOMUODAIBQTYLE-CFQAQKEBSA-N

Compound name

(5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-tetrahydroxyicosa-6,8,10,12-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	195.3
[M+Na]+	391.209098	195.0
[M-H]-	367.212604	186.2
[M+NH4]+	386.253703	187.5
[M+K]+	407.183038	189.2
[M+H-H2O]+	351.217140	189.0
[M+HCOO]-	413.218081	192.5
[M+CH3COO]-	427.233731	205.7
[M+Na-2H]-	389.194546	187.8
[M]+	368.21933142	194.5
[M]-	368.22042858	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.227156

195.3

[M+Na]+

391.209098

195.0

[M-H]-

367.212604

186.2

[M+NH4]+

386.253703

187.5

[M+K]+

407.183038

189.2

[M+H-H2O]+

351.217140

189.0

[M+HCOO]-

413.218081

192.5

[M+CH3COO]-

427.233731

205.7

[M+Na-2H]-

389.194546

187.8

[M]+

368.21933142

194.5

[M]-

368.22042858

194.5

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

20-hydroxylipoxin b4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe