PubChemLite - Lipoxin a4 (C20H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O5/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/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1

InChIKey

IXAQOQZEOGMIQS-SSQFXEBMSA-N

Compound name

(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-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]+	353.23226	192.9
[M+Na]+	375.21420	193.2
[M-H]-	351.21770	185.3
[M+NH4]+	370.25880	187.2
[M+K]+	391.18814	187.5
[M+H-H2O]+	335.22224	186.7
[M+HCOO]-	397.22318	192.2
[M+CH3COO]-	411.23883	205.8
[M+Na-2H]-	373.19965	185.7
[M]+	352.22443	192.5
[M]-	352.22553	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

192.9

[M+Na]+

375.21420

193.2

[M-H]-

351.21770

185.3

[M+NH4]+

370.25880

187.2

[M+K]+

391.18814

187.5

[M+H-H2O]+

335.22224

186.7

[M+HCOO]-

397.22318

192.2

[M+CH3COO]-

411.23883

205.8

[M+Na-2H]-

373.19965

185.7

[M]+

352.22443

192.5

[M]-

352.22553

192.5

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

Lipoxin a4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe