PubChemLite - 7-oxoresolvin d2 (C22H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1

InChIKey

FFBDGMOHDOFVHM-JXVZLQIESA-N

Compound name

(4Z,8E,10Z,12E,14E,16R,17S,19Z)-16,17-dihydroxy-7-oxodocosa-4,8,10,12,14,19-hexaenoic 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]+	375.21660	196.4
[M+Na]+	397.19854	197.3
[M-H]-	373.20204	190.0
[M+NH4]+	392.24314	192.0
[M+K]+	413.17248	190.1
[M+H-H2O]+	357.20658	190.0
[M+HCOO]-	419.20752	197.1
[M+CH3COO]-	433.22317	210.4
[M+Na-2H]-	395.18399	189.0
[M]+	374.20877	196.5
[M]-	374.20987	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

196.4

[M+Na]+

397.19854

197.3

[M-H]-

373.20204

190.0

[M+NH4]+

392.24314

192.0

[M+K]+

413.17248

190.1

[M+H-H2O]+

357.20658

190.0

[M+HCOO]-

419.20752

197.1

[M+CH3COO]-

433.22317

210.4

[M+Na-2H]-

395.18399

189.0

[M]+

374.20877

196.5

[M]-

374.20987

196.5

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

7-oxoresolvin d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe