PubChemLite - Pc(16:0/15:1(14)) (C39H77NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC=C

InChI

InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h7,37H,2,6,8-36H2,1,3-5H3/p+1/t37-/m1/s1

InChIKey

BDFWSIAKCXIBBG-DIPNUNPCSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-pentadec-14-enoyloxypropoxy]-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]+	719.54598	276.9
[M+Na]+	741.52792	279.2
[M-H]-	717.53142	271.7
[M+NH4]+	736.57252	285.2
[M+K]+	757.50186	280.8
[M+H-H2O]+	701.53596	262.3
[M+HCOO]-	763.53690	283.2
[M+CH3COO]-	777.55255	280.2
[M+Na-2H]-	739.51337	257.0
[M]+	718.53815	275.2
[M]-	718.53925	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.54598

276.9

[M+Na]+

741.52792

279.2

[M-H]-

717.53142

271.7

[M+NH4]+

736.57252

285.2

[M+K]+

757.50186

280.8

[M+H-H2O]+

701.53596

262.3

[M+HCOO]-

763.53690

283.2

[M+CH3COO]-

777.55255

280.2

[M+Na-2H]-

739.51337

257.0

[M]+

718.53815

275.2

[M]-

718.53925

275.2

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

Pc(16:0/15:1(14))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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