82765-47-7 (C36H73NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1

InChIKey

OVRJLLUJKRFEBG-UUWRZZSWSA-O

Compound name

2-[[(2R)-2-dodecanoyloxy-3-hexadecanoyloxypropoxy]-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]+	679.514676	269.6
[M+Na]+	701.496618	272.0
[M-H]-	677.500124	264.9
[M+NH4]+	696.541223	277.7
[M+K]+	717.470558	272.6
[M+H-H2O]+	661.504660	255.3
[M+HCOO]-	723.505601	276.4
[M+CH3COO]-	737.521251	272.9
[M+Na-2H]-	699.482066	250.4
[M]+	678.50685142	267.9
[M]-	678.50794858	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.514676

269.6

[M+Na]+

701.496618

272.0

[M-H]-

677.500124

264.9

[M+NH4]+

696.541223

277.7

[M+K]+

717.470558

272.6

[M+H-H2O]+

661.504660

255.3

[M+HCOO]-

723.505601

276.4

[M+CH3COO]-

737.521251

272.9

[M+Na-2H]-

699.482066

250.4

[M]+

678.50685142

267.9

[M]-

678.50794858

267.9

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

82765-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe