PubChemLite - 20-hydroxylipoxin a4(1-) (C20H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

JGHYLPPTOXKEKH-HYQAYTNRSA-N

Compound name

(5S,6R,7E,9E,11Z,13E,15S)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-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]+	369.22716	195.3
[M+Na]+	391.20910	195.0
[M-H]-	367.21260	186.2
[M+NH4]+	386.25370	187.5
[M+K]+	407.18304	189.2
[M+H-H2O]+	351.21714	189.0
[M+HCOO]-	413.21808	192.5
[M+CH3COO]-	427.23373	205.7
[M+Na-2H]-	389.19455	187.8
[M]+	368.21933	194.5
[M]-	368.22043	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22716

195.3

[M+Na]+

391.20910

195.0

[M-H]-

367.21260

186.2

[M+NH4]+

386.25370

187.5

[M+K]+

407.18304

189.2

[M+H-H2O]+

351.21714

189.0

[M+HCOO]-

413.21808

192.5

[M+CH3COO]-

427.23373

205.7

[M+Na-2H]-

389.19455

187.8

[M]+

368.21933

194.5

[M]-

368.22043

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 a4(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe