PubChemLite - Pc(o-17:0/20:4) (C45H85NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,30,32,44H,6-13,15,17-19,21,23,25,27-29,31,33-43H2,1-5H3/p+1/b16-14-,22-20-,26-24-,32-30-/t44-/m1/s1

InChIKey

SREFMAHGNGIROY-NHSJZRLPSA-O

Compound name

2-[[(2R)-3-heptadecoxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	783.61368	290.6
[M+Na]+	805.59562	293.0
[M-H]-	781.59912	282.7
[M+NH4]+	800.64022	297.1
[M+K]+	821.56956	295.7
[M+H-H2O]+	765.60366	274.8
[M+HCOO]-	827.60460	298.9
[M+CH3COO]-	841.62025	290.8
[M+Na-2H]-	803.58107	269.0
[M]+	782.60585	287.9
[M]-	782.60695	287.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.61368

290.6

[M+Na]+

805.59562

293.0

[M-H]-

781.59912

282.7

[M+NH4]+

800.64022

297.1

[M+K]+

821.56956

295.7

[M+H-H2O]+

765.60366

274.8

[M+HCOO]-

827.60460

298.9

[M+CH3COO]-

841.62025

290.8

[M+Na-2H]-

803.58107

269.0

[M]+

782.60585

287.9

[M]-

782.60695

287.9

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

Pc(o-17:0/20:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe