PubChemLite - 2-eicosyl-3-hydroxy-tritriaconta-16z-enoic acid (C53H104O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C53H104O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52(54)51(53(55)56)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2/h28-29,51-52,54H,3-27,30-50H2,1-2H3,(H,55,56)/b29-28-

InChIKey

QZQWRJSFQAJVOZ-ZIADKAODSA-N

Compound name

(Z)-3-hydroxy-2-icosyltritriacont-16-enoic 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]+	789.80578	304.8
[M+Na]+	811.78772	306.5
[M-H]-	787.79122	282.5
[M+NH4]+	806.83232	302.6
[M+K]+	827.76166	315.3
[M+H-H2O]+	771.79576	301.7
[M+HCOO]-	833.79670	298.4
[M+CH3COO]-	847.81235	301.6
[M+Na-2H]-	809.77317	281.6
[M]+	788.79795	302.9
[M]-	788.79905	302.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.80578

304.8

[M+Na]+

811.78772

306.5

[M-H]-

787.79122

282.5

[M+NH4]+

806.83232

302.6

[M+K]+

827.76166

315.3

[M+H-H2O]+

771.79576

301.7

[M+HCOO]-

833.79670

298.4

[M+CH3COO]-

847.81235

301.6

[M+Na-2H]-

809.77317

281.6

[M]+

788.79795

302.9

[M]-

788.79905

302.9

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

2-eicosyl-3-hydroxy-tritriaconta-16z-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe