PubChemLite - 18-oxo-resolvin e1 (C20H28O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1

InChIKey

CMOJNYRANQREGD-IJDHQMKWSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z,16E)-5,12-dihydroxy-18-oxoicosa-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]+	349.20094	189.2
[M+Na]+	371.18288	190.6
[M-H]-	347.18638	183.1
[M+NH4]+	366.22748	186.4
[M+K]+	387.15682	184.4
[M+H-H2O]+	331.19092	183.0
[M+HCOO]-	393.19186	191.8
[M+CH3COO]-	407.20751	205.8
[M+Na-2H]-	369.16833	182.7
[M]+	348.19311	189.3
[M]-	348.19421	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20094

189.2

[M+Na]+

371.18288

190.6

[M-H]-

347.18638

183.1

[M+NH4]+

366.22748

186.4

[M+K]+

387.15682

184.4

[M+H-H2O]+

331.19092

183.0

[M+HCOO]-

393.19186

191.8

[M+CH3COO]-

407.20751

205.8

[M+Na-2H]-

369.16833

182.7

[M]+

348.19311

189.3

[M]-

348.19421

189.3

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

18-oxo-resolvin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe