Resolvin e1 (C20H30O5)

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

InChI

InChI=1S/C20H30O5/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/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1

InChIKey

AOPOCGPBAIARAV-OTBJXLELSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-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]+	351.216596	191.5
[M+Na]+	373.198538	192.2
[M-H]-	349.202044	184.0
[M+NH4]+	368.243143	185.3
[M+K]+	389.172478	185.8
[M+H-H2O]+	333.206580	185.4
[M+HCOO]-	395.207521	190.9
[M+CH3COO]-	409.223171	204.4
[M+Na-2H]-	371.183986	184.4
[M]+	350.20877142	190.3
[M]-	350.20986858	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.216596

191.5

[M+Na]+

373.198538

192.2

[M-H]-

349.202044

184.0

[M+NH4]+

368.243143

185.3

[M+K]+

389.172478

185.8

[M+H-H2O]+

333.206580

185.4

[M+HCOO]-

395.207521

190.9

[M+CH3COO]-

409.223171

204.4

[M+Na-2H]-

371.183986

184.4

[M]+

350.20877142

190.3

[M]-

350.20986858

190.3

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

Resolvin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe