PubChemLite - Pc(o-16:0/20:1(9z)) (C44H89NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h23-24,43H,6-22,25-42H2,1-5H3/p+1/b24-23-/t43-/m1/s1

InChIKey

KDJNGPJWWLDTBH-IJPQMANRSA-O

Compound name

2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-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]+	775.64498	294.2
[M+Na]+	797.62692	295.0
[M-H]-	773.63042	284.2
[M+NH4]+	792.67152	299.7
[M+K]+	813.60086	298.6
[M+H-H2O]+	757.63496	278.2
[M+HCOO]-	819.63590	300.3
[M+CH3COO]-	833.65155	292.4
[M+Na-2H]-	795.61237	271.3
[M]+	774.63715	292.0
[M]-	774.63825	292.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.64498

294.2

[M+Na]+

797.62692

295.0

[M-H]-

773.63042

284.2

[M+NH4]+

792.67152

299.7

[M+K]+

813.60086

298.6

[M+H-H2O]+

757.63496

278.2

[M+HCOO]-

819.63590

300.3

[M+CH3COO]-

833.65155

292.4

[M+Na-2H]-

795.61237

271.3

[M]+

774.63715

292.0

[M]-

774.63825

292.0

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

Pc(o-16:0/20:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe