PubChemLite - 2-tetracosyl-3-hydroxy-30-carboxy-triacontanoic acid (C55H108O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O)C(=O)O

InChI

InChI=1S/C55H108O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-22-25-28-31-34-37-40-43-46-49-52(55(59)60)53(56)50-47-44-41-38-35-32-29-26-23-20-17-15-14-16-18-21-24-27-30-33-36-39-42-45-48-51-54(57)58/h52-53,56H,2-51H2,1H3,(H,57,58)(H,59,60)

InChIKey

VEQJYFLESBINTL-UHFFFAOYSA-N

Compound name

3-hydroxy-2-tetracosylhentriacontanedioic 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]+	849.82698	312.7
[M+Na]+	871.80892	312.5
[M-H]-	847.81242	291.9
[M+NH4]+	866.85352	311.4
[M+K]+	887.78286	322.7
[M+H-H2O]+	831.81696	309.2
[M+HCOO]-	893.81790	301.4
[M+CH3COO]-	907.83355	308.2
[M+Na-2H]-	869.79437	288.1
[M]+	848.81915	310.7
[M]-	848.82025	310.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.82698

312.7

[M+Na]+

871.80892

312.5

[M-H]-

847.81242

291.9

[M+NH4]+

866.85352

311.4

[M+K]+

887.78286

322.7

[M+H-H2O]+

831.81696

309.2

[M+HCOO]-

893.81790

301.4

[M+CH3COO]-

907.83355

308.2

[M+Na-2H]-

869.79437

288.1

[M]+

848.81915

310.7

[M]-

848.82025

310.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe