PubChemLite - Pyridoxine tripalmitate (C56H101NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1=CN=C(C(=C1COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C

InChI

InChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3

InChIKey

UDRYFKCHZFVZGJ-UHFFFAOYSA-N

Compound name

[5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methylpyridin-3-yl]methyl hexadecanoate

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]+	884.77018	310.6
[M+Na]+	906.75212	316.2
[M-H]-	882.75562	294.2
[M+NH4]+	901.79672	317.6
[M+K]+	922.72606	321.8
[M+H-H2O]+	866.76016	312.1
[M+HCOO]-	928.76110	314.1
[M+CH3COO]-	942.77675	318.5
[M+Na-2H]-	904.73757	289.5
[M]+	883.76235	312.8
[M]-	883.76345	312.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

884.77018

310.6

[M+Na]+

906.75212

316.2

[M-H]-

882.75562

294.2

[M+NH4]+

901.79672

317.6

[M+K]+

922.72606

321.8

[M+H-H2O]+

866.76016

312.1

[M+HCOO]-

928.76110

314.1

[M+CH3COO]-

942.77675

318.5

[M+Na-2H]-

904.73757

289.5

[M]+

883.76235

312.8

[M]-

883.76345

312.8

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

Pyridoxine tripalmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe