PubChemLite - 155575-01-2 (C44H85NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H84NO7P/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/h14,16,20,22,24-25,43H,6-13,15,17-19,21,23,26-42H2,1-5H3/p+1/b16-14-,22-20-,25-24-/t43-/m1/s1

InChIKey

VYKSGWCIVDQIQR-MEAIPJDCSA-O

Compound name

2-[[(2R)-3-hexadecoxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]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]+	771.61368	289.6
[M+Na]+	793.59562	291.6
[M-H]-	769.59912	281.3
[M+NH4]+	788.64022	295.8
[M+K]+	809.56956	294.3
[M+H-H2O]+	753.60366	273.8
[M+HCOO]-	815.60460	297.4
[M+CH3COO]-	829.62025	289.6
[M+Na-2H]-	791.58107	267.8
[M]+	770.60585	287.0
[M]-	770.60695	287.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.61368

289.6

[M+Na]+

793.59562

291.6

[M-H]-

769.59912

281.3

[M+NH4]+

788.64022

295.8

[M+K]+

809.56956

294.3

[M+H-H2O]+

753.60366

273.8

[M+HCOO]-

815.60460

297.4

[M+CH3COO]-

829.62025

289.6

[M+Na-2H]-

791.58107

267.8

[M]+

770.60585

287.0

[M]-

770.60695

287.0

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

155575-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe