PubChemLite - Pe-nme2(16:0/16:0) (C39H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1

InChIKey

SKWDCOTXHWCSGS-DIPNUNPCSA-N

Compound name

[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

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	285.0
[M+Na]+	742.53572	287.3
[M+NH4]+	737.58032	291.6
[M+K]+	758.50966	287.7
[M-H]-	718.53922	275.3
[M+Na-2H]-	740.52117	284.1
[M]+	719.54595	283.9
[M]-	719.54705	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.55378

285.0

[M+Na]+

742.53572

287.3

[M+NH4]+

737.58032

291.6

[M+K]+

758.50966

287.7

[M-H]-

718.53922

275.3

[M+Na-2H]-

740.52117

284.1

[M]+

719.54595

283.9

[M]-

719.54705

283.9

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

Pe-nme2(16:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe