PubChemLite - 2-docosyl-3-hydroxy-30-carboxy-triacontanoic acid (C53H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O)C(=O)O

InChI

InChI=1S/C53H104O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-23-26-29-32-35-38-41-44-47-50(53(57)58)51(54)48-45-42-39-36-33-30-27-24-21-18-16-14-13-15-17-19-22-25-28-31-34-37-40-43-46-49-52(55)56/h50-51,54H,2-49H2,1H3,(H,55,56)(H,57,58)

InChIKey

NPGMEUVEZPBJSH-UHFFFAOYSA-N

Compound name

2-docosyl-3-hydroxyhentriacontanedioic 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]+	821.79568	306.8
[M+Na]+	843.77762	306.9
[M-H]-	819.78112	286.7
[M+NH4]+	838.82222	305.5
[M+K]+	859.75156	316.3
[M+H-H2O]+	803.78566	303.4
[M+HCOO]-	865.78660	296.2
[M+CH3COO]-	879.80225	303.2
[M+Na-2H]-	841.76307	282.9
[M]+	820.78785	304.6
[M]-	820.78895	304.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.79568

306.8

[M+Na]+

843.77762

306.9

[M-H]-

819.78112

286.7

[M+NH4]+

838.82222

305.5

[M+K]+

859.75156

316.3

[M+H-H2O]+

803.78566

303.4

[M+HCOO]-

865.78660

296.2

[M+CH3COO]-

879.80225

303.2

[M+Na-2H]-

841.76307

282.9

[M]+

820.78785

304.6

[M]-

820.78895

304.6

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

2-docosyl-3-hydroxy-30-carboxy-triacontanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe