PubChemLite - 8-oxo-rvd1 (C22H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1

InChIKey

LUPPRXHPUZNWES-BZRROHBCSA-N

Compound name

(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,17-dihydroxy-8-oxodocosa-4,9,11,13,15,19-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.

8-oxo-rvd1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe