PubChemLite - 2,3-bis-o-phytanyl-sn-glycerol 1-phosphate (C43H89O6P)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI

InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38-,39-,40-,41-,42-,43+/m1/s1

InChIKey

UKQGAMWGTOTQPC-ALOLAALWSA-N

Compound name

[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] 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]+	733.64693	278.6
[M+Na]+	755.62887	281.3
[M-H]-	731.63237	271.5
[M+NH4]+	750.67347	289.8
[M+K]+	771.60281	290.3
[M+H-H2O]+	715.63691	271.7
[M+HCOO]-	777.63785	261.8
[M+CH3COO]-	791.65350	291.9
[M+Na-2H]-	753.61432	259.8
[M]+	732.63910	278.7
[M]-	732.64020	278.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.64693

278.6

[M+Na]+

755.62887

281.3

[M-H]-

731.63237

271.5

[M+NH4]+

750.67347

289.8

[M+K]+

771.60281

290.3

[M+H-H2O]+

715.63691

271.7

[M+HCOO]-

777.63785

261.8

[M+CH3COO]-

791.65350

291.9

[M+Na-2H]-

753.61432

259.8

[M]+

732.63910

278.7

[M]-

732.64020

278.7

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

2,3-bis-o-phytanyl-sn-glycerol 1-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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