PubChemLite - Pe-cer(d15:2(4e,6e)/24:0(2oh)) (C41H81N2O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCC)O)O

InChI

InChI=1S/C41H81N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(45)41(46)43-38(37-50-51(47,48)49-36-35-42)39(44)33-31-29-27-25-14-12-10-8-6-4-2/h27,29,31,33,38-40,44-45H,3-26,28,30,32,34-37,42H2,1-2H3,(H,43,46)(H,47,48)/b29-27+,33-31+/t38-,39+,40?/m0/s1

InChIKey

BVCUZDALSYJUDF-CDBZUAFISA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)pentadeca-4,6-dienyl] hydrogen 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]+	745.58538	277.1
[M+Na]+	767.56732	279.6
[M-H]-	743.57082	269.6
[M+NH4]+	762.61192	276.7
[M+K]+	783.54126	281.5
[M+H-H2O]+	727.57536	264.0
[M+HCOO]-	789.57630	268.9
[M+CH3COO]-	803.59195	289.7
[M+Na-2H]-	765.55277	254.9
[M]+	744.57755	268.5
[M]-	744.57865	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.58538

277.1

[M+Na]+

767.56732

279.6

[M-H]-

743.57082

269.6

[M+NH4]+

762.61192

276.7

[M+K]+

783.54126

281.5

[M+H-H2O]+

727.57536

264.0

[M+HCOO]-

789.57630

268.9

[M+CH3COO]-

803.59195

289.7

[M+Na-2H]-

765.55277

254.9

[M]+

744.57755

268.5

[M]-

744.57865

268.5

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

Pe-cer(d15:2(4e,6e)/24:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe