PubChemLite - 20-trihydroxy-leukotriene-b4 (C20H32O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m0/s1

InChIKey

UZWWTCBNUQJEPB-WLMOLUCVSA-N

Compound name

(5R,6Z,8E,10E,12S,14Z)-5,12,20,20,20-pentahydroxyicosa-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]+	385.22208	196.5
[M+Na]+	407.20402	190.0
[M-H]-	383.20752	183.3
[M+NH4]+	402.24862	182.3
[M+K]+	423.17796	190.2
[M+H-H2O]+	367.21206	190.6
[M+HCOO]-	429.21300	190.5
[M+CH3COO]-	443.22865	205.2
[M+Na-2H]-	405.18947	191.1
[M]+	384.21425	182.4
[M]-	384.21535	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.22208

196.5

[M+Na]+

407.20402

190.0

[M-H]-

383.20752

183.3

[M+NH4]+

402.24862

182.3

[M+K]+

423.17796

190.2

[M+H-H2O]+

367.21206

190.6

[M+HCOO]-

429.21300

190.5

[M+CH3COO]-

443.22865

205.2

[M+Na-2H]-

405.18947

191.1

[M]+

384.21425

182.4

[M]-

384.21535

182.4

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

20-trihydroxy-leukotriene-b4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe