PubChemLite - Pe-nme(18:0/15:0) (C39H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C39H78NO8P/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40-3)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-5-2/h37,40H,4-36H2,1-3H3,(H,43,44)

InChIKey

RFCOYSZPYIPEGM-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] octadecanoate

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]+	720.55378	282.9
[M+Na]+	742.53572	285.3
[M-H]-	718.53922	273.6
[M+NH4]+	737.58032	288.0
[M+K]+	758.50966	287.2
[M+H-H2O]+	702.54376	273.2
[M+HCOO]-	764.54470	282.9
[M+CH3COO]-	778.56035	286.0
[M+Na-2H]-	740.52117	261.2
[M]+	719.54595	280.3
[M]-	719.54705	280.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.55378

282.9

[M+Na]+

742.53572

285.3

[M-H]-

718.53922

273.6

[M+NH4]+

737.58032

288.0

[M+K]+

758.50966

287.2

[M+H-H2O]+

702.54376

273.2

[M+HCOO]-

764.54470

282.9

[M+CH3COO]-

778.56035

286.0

[M+Na-2H]-

740.52117

261.2

[M]+

719.54595

280.3

[M]-

719.54705

280.3

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

Pe-nme(18:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe