PubChemLite - Elovanoid n34 (C34H56O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H56O4/c1-2-3-22-27-32(35)29-24-20-21-25-30-33(36)28-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-31-34(37)38/h3,12,14,18,20-25,29-30,32-33,35-36H,2,4-11,13,15-17,19,26-28,31H2,1H3,(H,37,38)/b14-12-,21-20+,22-3-,23-18-,29-24-,30-25+/t32-,33+/m0/s1

InChIKey

RELOZBYGQUUUEG-FMNPVTMVSA-N

Compound name

(16Z,19Z,22R,23E,25E,27Z,29S,31Z)-22,29-dihydroxytetratriaconta-16,19,23,25,27,31-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]+	529.42513	232.9
[M+Na]+	551.40707	239.2
[M-H]-	527.41057	222.0
[M+NH4]+	546.45167	231.2
[M+K]+	567.38101	238.0
[M+H-H2O]+	511.41511	231.0
[M+HCOO]-	573.41605	236.3
[M+CH3COO]-	587.43170	243.3
[M+Na-2H]-	549.39252	219.0
[M]+	528.41730	228.9
[M]-	528.41840	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.42513

232.9

[M+Na]+

551.40707

239.2

[M-H]-

527.41057

222.0

[M+NH4]+

546.45167

231.2

[M+K]+

567.38101

238.0

[M+H-H2O]+

511.41511

231.0

[M+HCOO]-

573.41605

236.3

[M+CH3COO]-

587.43170

243.3

[M+Na-2H]-

549.39252

219.0

[M]+

528.41730

228.9

[M]-

528.41840

228.9

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

Elovanoid n34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe