PubChemLite - Lipoxin a5 (C20H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1

InChIKey

ZZMKOZNTEJVKRY-YJUORNCYSA-N

Compound name

(5S,6R,7E,9E,11Z,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoic 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]+	351.21660	191.5
[M+Na]+	373.19854	192.2
[M-H]-	349.20204	184.0
[M+NH4]+	368.24314	185.3
[M+K]+	389.17248	185.8
[M+H-H2O]+	333.20658	185.4
[M+HCOO]-	395.20752	190.9
[M+CH3COO]-	409.22317	204.4
[M+Na-2H]-	371.18399	184.4
[M]+	350.20877	190.3
[M]-	350.20987	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

191.5

[M+Na]+

373.19854

192.2

[M-H]-

349.20204

184.0

[M+NH4]+

368.24314

185.3

[M+K]+

389.17248

185.8

[M+H-H2O]+

333.20658

185.4

[M+HCOO]-

395.20752

190.9

[M+CH3COO]-

409.22317

204.4

[M+Na-2H]-

371.18399

184.4

[M]+

350.20877

190.3

[M]-

350.20987

190.3

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

Lipoxin a5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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