PubChemLite - Resolvin e2 (C20H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1

InChIKey

KPRHYAOSTOHNQA-NNQKPOSRSA-N

Compound name

(5S,6E,8Z,11Z,14Z,16E,18R)-5,18-dihydroxyicosa-6,8,11,14,16-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]+	335.22170	188.3
[M+Na]+	357.20364	189.8
[M-H]-	333.20714	182.2
[M+NH4]+	352.24824	199.8
[M+K]+	373.17758	183.1
[M+H-H2O]+	317.21168	182.2
[M+HCOO]-	379.21262	202.2
[M+CH3COO]-	393.22827	203.6
[M+Na-2H]-	355.18909	182.9
[M]+	334.21387	188.3
[M]-	334.21497	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

188.3

[M+Na]+

357.20364

189.8

[M-H]-

333.20714

182.2

[M+NH4]+

352.24824

199.8

[M+K]+

373.17758

183.1

[M+H-H2O]+

317.21168

182.2

[M+HCOO]-

379.21262

202.2

[M+CH3COO]-

393.22827

203.6

[M+Na-2H]-

355.18909

182.9

[M]+

334.21387

188.3

[M]-

334.21497

188.3

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

Resolvin e2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe