20-hydroxy-resolvin e1 (C20H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O6/c21-16-15-19(24)12-7-3-6-11-17(22)9-4-1-2-5-10-18(23)13-8-14-20(25)26/h1-7,9-10,12,17-19,21-24H,8,11,13-16H2,(H,25,26)/b2-1+,6-3-,9-4+,10-5-,12-7+/t17-,18+,19+/m0/s1

InChIKey

JTGJRDREFMAMJA-MPPNEBGGSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z,16E,18S)-5,12,18,20-tetrahydroxyicosa-6,8,10,14,16-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]+	367.211496	194.0
[M+Na]+	389.193438	194.1
[M-H]-	365.196944	185.0
[M+NH4]+	384.238043	185.6
[M+K]+	405.167378	187.6
[M+H-H2O]+	349.201480	187.8
[M+HCOO]-	411.202421	191.1
[M+CH3COO]-	425.218071	204.4
[M+Na-2H]-	387.178886	186.5
[M]+	366.20367142	192.4
[M]-	366.20476858	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.211496

194.0

[M+Na]+

389.193438

194.1

[M-H]-

365.196944

185.0

[M+NH4]+

384.238043

185.6

[M+K]+

405.167378

187.6

[M+H-H2O]+

349.201480

187.8

[M+HCOO]-

411.202421

191.1

[M+CH3COO]-

425.218071

204.4

[M+Na-2H]-

387.178886

186.5

[M]+

366.20367142

192.4

[M]-

366.20476858

192.4

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

20-hydroxy-resolvin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe