PubChemLite - Decaprenyl phosphate (C50H83O4P)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-

InChIKey

XBEJBEIXLWRYBT-DJNGBRKISA-N

Compound name

[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] dihydrogen phosphate

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]+	779.61018	269.9
[M+Na]+	801.59212	279.1
[M-H]-	777.59562	268.9
[M+NH4]+	796.63672	284.5
[M+K]+	817.56606	287.1
[M+H-H2O]+	761.60016	263.5
[M+HCOO]-	823.60110	257.0
[M+CH3COO]-	837.61675	294.8
[M+Na-2H]-	799.57757	255.7
[M]+	778.60235	268.0
[M]-	778.60345	268.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.61018

269.9

[M+Na]+

801.59212

279.1

[M-H]-

777.59562

268.9

[M+NH4]+

796.63672

284.5

[M+K]+

817.56606

287.1

[M+H-H2O]+

761.60016

263.5

[M+HCOO]-

823.60110

257.0

[M+CH3COO]-

837.61675

294.8

[M+Na-2H]-

799.57757

255.7

[M]+

778.60235

268.0

[M]-

778.60345

268.0

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

Decaprenyl phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe