PubChemLite - Pc(p-16:0/18:1(9z)) (C42H83NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34,37,41H,6-19,21,23-33,35-36,38-40H2,1-5H3/p+1/b22-20-,37-34-/t41-/m1/s1

InChIKey

CRBBMHQTIAELIS-KQBBALDBSA-O

Compound name

2-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropoxy]-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]+	745.59798	285.4
[M+Na]+	767.57992	287.2
[M-H]-	743.58342	277.0
[M+NH4]+	762.62452	291.3
[M+K]+	783.55386	289.5
[M+H-H2O]+	727.58796	269.7
[M+HCOO]-	789.58890	293.2
[M+CH3COO]-	803.60455	285.7
[M+Na-2H]-	765.56537	263.9
[M]+	744.59015	282.9
[M]-	744.59125	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.59798

285.4

[M+Na]+

767.57992

287.2

[M-H]-

743.58342

277.0

[M+NH4]+

762.62452

291.3

[M+K]+

783.55386

289.5

[M+H-H2O]+

727.58796

269.7

[M+HCOO]-

789.58890

293.2

[M+CH3COO]-

803.60455

285.7

[M+Na-2H]-

765.56537

263.9

[M]+

744.59015

282.9

[M]-

744.59125

282.9

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

Pc(p-16:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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