PubChemLite - 20-hydroxy-leukotriene b4 (C20H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1

InChIKey

PTJFJXLGRSTECQ-PSPARDEHSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-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]+	353.23226	192.2
[M+Na]+	375.21420	195.6
[M+NH4]+	370.25880	191.9
[M+K]+	391.18814	192.7
[M-H]-	351.21770	185.5
[M+Na-2H]-	373.19965	187.3
[M]+	352.22443	189.8
[M]-	352.22553	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

192.2

[M+Na]+

375.21420

195.6

[M+NH4]+

370.25880

191.9

[M+K]+

391.18814

192.7

[M-H]-

351.21770

185.5

[M+Na-2H]-

373.19965

187.3

[M]+

352.22443

189.8

[M]-

352.22553

189.8

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

20-hydroxy-leukotriene b4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe