PubChemLite - Pe-nme2(16:0/15:0) (C38H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C38H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3)4)47-38(41)31-29-27-25-23-20-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3,(H,42,43)

InChIKey

HCOMIRMLGXAILZ-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] 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]+	706.53818	281.0
[M+Na]+	728.52012	285.1
[M-H]-	704.52362	274.1
[M+NH4]+	723.56472	290.0
[M+K]+	744.49406	287.1
[M+H-H2O]+	688.52816	273.2
[M+HCOO]-	750.52910	280.7
[M+CH3COO]-	764.54475	286.1
[M+Na-2H]-	726.50557	261.1
[M]+	705.53035	279.9
[M]-	705.53145	279.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.53818

281.0

[M+Na]+

728.52012

285.1

[M-H]-

704.52362

274.1

[M+NH4]+

723.56472

290.0

[M+K]+

744.49406

287.1

[M+H-H2O]+

688.52816

273.2

[M+HCOO]-

750.52910

280.7

[M+CH3COO]-

764.54475

286.1

[M+Na-2H]-

726.50557

261.1

[M]+

705.53035

279.9

[M]-

705.53145

279.9

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

Pe-nme2(16:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe