PubChemLite - Pe-cer(d15:2(4e,6e)/22:0) (C39H77N2O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H77N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h26,28,30,32,37-38,42H,3-25,27,29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b28-26+,32-30+/t37-,38+/m0/s1

InChIKey

LNPPDKAZAYXFKF-IGUKYYCESA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-2-(docosanoylamino)-3-hydroxypentadeca-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]+	701.55922	271.8
[M+Na]+	723.54116	275.6
[M-H]-	699.54466	263.4
[M+NH4]+	718.58576	271.3
[M+K]+	739.51510	276.1
[M+H-H2O]+	683.54920	259.2
[M+HCOO]-	745.55014	268.4
[M+CH3COO]-	759.56579	284.1
[M+Na-2H]-	721.52661	250.5
[M]+	700.55139	263.4
[M]-	700.55249	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.55922

271.8

[M+Na]+

723.54116

275.6

[M-H]-

699.54466

263.4

[M+NH4]+

718.58576

271.3

[M+K]+

739.51510

276.1

[M+H-H2O]+

683.54920

259.2

[M+HCOO]-

745.55014

268.4

[M+CH3COO]-

759.56579

284.1

[M+Na-2H]-

721.52661

250.5

[M]+

700.55139

263.4

[M]-

700.55249

263.4

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)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe