19-hydroxy-resolvin e1 (C20H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O6/c1-16(21)19(24)14-8-4-7-12-17(22)10-5-2-3-6-11-18(23)13-9-15-20(25)26/h2-8,10-11,14,16-19,21-24H,9,12-13,15H2,1H3,(H,25,26)/b3-2+,7-4-,10-5+,11-6-,14-8+/t16?,17-,18+,19+/m0/s1

InChIKey

BSRCJEQUGISTPZ-ZSPCSQLQSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18,19-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	194.2
[M+Na]+	389.193438	194.1
[M-H]-	365.196944	185.3
[M+NH4]+	384.238043	186.5
[M+K]+	405.167378	188.3
[M+H-H2O]+	349.201480	188.2
[M+HCOO]-	411.202421	188.1
[M+CH3COO]-	425.218071	205.3
[M+Na-2H]-	387.178886	185.5
[M]+	366.20367142	192.0
[M]-	366.20476858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.211496

194.2

[M+Na]+

389.193438

194.1

[M-H]-

365.196944

185.3

[M+NH4]+

384.238043

186.5

[M+K]+

405.167378

188.3

[M+H-H2O]+

349.201480

188.2

[M+HCOO]-

411.202421

188.1

[M+CH3COO]-

425.218071

205.3

[M+Na-2H]-

387.178886

185.5

[M]+

366.20367142

192.0

[M]-

366.20476858

192.0

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

19-hydroxy-resolvin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe