PubChemLite - Pc(19:0/12:0) (C39H79NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

DXWQYRCWRLUKOS-DIPNUNPCSA-O

Compound name

2-[[(2R)-2-dodecanoyloxy-3-nonadecanoyloxypropoxy]-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]+	721.56158	279.7
[M+Na]+	743.54352	281.4
[M-H]-	719.54702	273.7
[M+NH4]+	738.58812	287.6
[M+K]+	759.51746	283.3
[M+H-H2O]+	703.55156	265.0
[M+HCOO]-	765.55250	285.2
[M+CH3COO]-	779.56815	281.0
[M+Na-2H]-	741.52897	259.1
[M]+	720.55375	278.0
[M]-	720.55485	278.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.56158

279.7

[M+Na]+

743.54352

281.4

[M-H]-

719.54702

273.7

[M+NH4]+

738.58812

287.6

[M+K]+

759.51746

283.3

[M+H-H2O]+

703.55156

265.0

[M+HCOO]-

765.55250

285.2

[M+CH3COO]-

779.56815

281.0

[M+Na-2H]-

741.52897

259.1

[M]+

720.55375

278.0

[M]-

720.55485

278.0

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

Pc(19:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe