PubChemLite - Schembl16081273 (C39H82N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/t37-,38+/m0/s1

InChIKey

QHZIGNLCLJPLCU-QPPIDDCLSA-O

Compound name

2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-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]+	706.59834	281.3
[M+Na]+	728.58028	283.3
[M-H]-	704.58378	274.9
[M+NH4]+	723.62488	284.1
[M+K]+	744.55422	284.9
[M+H-H2O]+	688.58832	263.9
[M+HCOO]-	750.58926	282.5
[M+CH3COO]-	764.60491	282.0
[M+Na-2H]-	726.56573	259.6
[M]+	705.59051	275.1
[M]-	705.59161	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.59834

281.3

[M+Na]+

728.58028

283.3

[M-H]-

704.58378

274.9

[M+NH4]+

723.62488

284.1

[M+K]+

744.55422

284.9

[M+H-H2O]+

688.58832

263.9

[M+HCOO]-

750.58926

282.5

[M+CH3COO]-

764.60491

282.0

[M+Na-2H]-

726.56573

259.6

[M]+

705.59051

275.1

[M]-

705.59161

275.1

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

Schembl16081273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe