PubChemLite - Pe-cer(d15:2(4e,6e)/22:0(2oh)) (C39H77N2O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H77N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(43)39(44)41-36(35-48-49(45,46)47-34-33-40)37(42)31-29-27-25-23-14-12-10-8-6-4-2/h25,27,29,31,36-38,42-43H,3-24,26,28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/b27-25+,31-29+/t36-,37+,38?/m0/s1

InChIKey

DBIVPDMDBTWMSA-UXGQEFIMSA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxydocosanoylamino)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]+	717.55408	271.0
[M+Na]+	739.53602	273.8
[M-H]-	715.53952	264.2
[M+NH4]+	734.58062	270.5
[M+K]+	755.50996	274.8
[M+H-H2O]+	699.54406	258.0
[M+HCOO]-	761.54500	263.5
[M+CH3COO]-	775.56065	284.4
[M+Na-2H]-	737.52147	249.5
[M]+	716.54625	262.1
[M]-	716.54735	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.55408

271.0

[M+Na]+

739.53602

273.8

[M-H]-

715.53952

264.2

[M+NH4]+

734.58062

270.5

[M+K]+

755.50996

274.8

[M+H-H2O]+

699.54406

258.0

[M+HCOO]-

761.54500

263.5

[M+CH3COO]-

775.56065

284.4

[M+Na-2H]-

737.52147

249.5

[M]+

716.54625

262.1

[M]-

716.54735

262.1

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(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe