PubChemLite - Pon-pc (C33H65NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O

InChI

InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/p+1/t31-/m1/s1

InChIKey

PPTNNIINSOQWCE-WJOKGBTCSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-(9-oxononanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	651.44698	259.9
[M+Na]+	673.42892	262.8
[M-H]-	649.43242	257.5
[M+NH4]+	668.47352	269.0
[M+K]+	689.40286	261.7
[M+H-H2O]+	633.43696	246.1
[M+HCOO]-	695.43790	268.4
[M+CH3COO]-	709.45355	265.5
[M+Na-2H]-	671.41437	242.0
[M]+	650.43915	258.4
[M]-	650.44025	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.44698

259.9

[M+Na]+

673.42892

262.8

[M-H]-

649.43242

257.5

[M+NH4]+

668.47352

269.0

[M+K]+

689.40286

261.7

[M+H-H2O]+

633.43696

246.1

[M+HCOO]-

695.43790

268.4

[M+CH3COO]-

709.45355

265.5

[M+Na-2H]-

671.41437

242.0

[M]+

650.43915

258.4

[M]-

650.44025

258.4

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

Pon-pc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe