PubChemLite - 2-docosyl-3-hydroxy-pentatriaconta-18z-enoic acid (C57H112O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C57H112O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56(58)55(57(59)60)53-51-49-47-45-43-41-39-37-35-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,55-56,58H,3-28,31-54H2,1-2H3,(H,59,60)/b30-29-

InChIKey

ZSDOAEUYXDKKFJ-FLWNBWAVSA-N

Compound name

(Z)-2-docosyl-3-hydroxypentatriacont-18-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]+	845.86843	316.7
[M+Na]+	867.85037	317.7
[M-H]-	843.85387	292.9
[M+NH4]+	862.89497	314.5
[M+K]+	883.82431	328.2
[M+H-H2O]+	827.85841	313.2
[M+HCOO]-	889.85935	308.9
[M+CH3COO]-	903.87500	311.7
[M+Na-2H]-	865.83582	292.1
[M]+	844.86060	315.0
[M]-	844.86170	315.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.86843

316.7

[M+Na]+

867.85037

317.7

[M-H]-

843.85387

292.9

[M+NH4]+

862.89497

314.5

[M+K]+

883.82431

328.2

[M+H-H2O]+

827.85841

313.2

[M+HCOO]-

889.85935

308.9

[M+CH3COO]-

903.87500

311.7

[M+Na-2H]-

865.83582

292.1

[M]+

844.86060

315.0

[M]-

844.86170

315.0

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-pentatriaconta-18z-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe