PubChemLite - 15-keto-lipoxin a4 (C20H30O5)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=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/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1

InChIKey

KMQGFEBCBYXSPZ-OABWHSJTSA-N

Compound name

(5S,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-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]+	351.21660	190.7
[M+Na]+	373.19854	191.7
[M-H]-	349.20204	184.5
[M+NH4]+	368.24314	188.0
[M+K]+	389.17248	186.2
[M+H-H2O]+	333.20658	184.4
[M+HCOO]-	395.20752	192.9
[M+CH3COO]-	409.22317	207.2
[M+Na-2H]-	371.18399	184.2
[M]+	350.20877	191.6
[M]-	350.20987	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

190.7

[M+Na]+

373.19854

191.7

[M-H]-

349.20204

184.5

[M+NH4]+

368.24314

188.0

[M+K]+

389.17248

186.2

[M+H-H2O]+

333.20658

184.4

[M+HCOO]-

395.20752

192.9

[M+CH3COO]-

409.22317

207.2

[M+Na-2H]-

371.18399

184.2

[M]+

350.20877

191.6

[M]-

350.20987

191.6

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

15-keto-lipoxin a4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe