PubChemLite - Pe-nme2(18:1(11z)/20:0) (C45H88NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C45H88NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h16,18,43H,5-15,17,19-42H2,1-4H3,(H,49,50)/b18-16-

InChIKey

JXIIURNKMKLIRF-VLGSPTGOSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] icosanoate

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]+	802.63204	301.5
[M+Na]+	824.61398	305.1
[M-H]-	800.61748	292.8
[M+NH4]+	819.65858	310.8
[M+K]+	840.58792	309.5
[M+H-H2O]+	784.62202	293.2
[M+HCOO]-	846.62296	299.4
[M+CH3COO]-	860.63861	303.2
[M+Na-2H]-	822.59943	279.4
[M]+	801.62421	301.0
[M]-	801.62531	301.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.63204

301.5

[M+Na]+

824.61398

305.1

[M-H]-

800.61748

292.8

[M+NH4]+

819.65858

310.8

[M+K]+

840.58792

309.5

[M+H-H2O]+

784.62202

293.2

[M+HCOO]-

846.62296

299.4

[M+CH3COO]-

860.63861

303.2

[M+Na-2H]-

822.59943

279.4

[M]+

801.62421

301.0

[M]-

801.62531

301.0

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

Pe-nme2(18:1(11z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe