PubChemLite - Pe-nme2(15:0/24:1(15z)) (C46H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C46H90NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3)4)42-52-45(48)38-36-34-32-30-28-18-16-14-12-10-8-6-2/h19-20,44H,5-18,21-43H2,1-4H3,(H,50,51)/b20-19-

InChIKey

WBVKUEINLIKVLE-VXPUYCOJSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	816.64768	304.7
[M+Na]+	838.62962	308.0
[M-H]-	814.63312	295.6
[M+NH4]+	833.67422	314.0
[M+K]+	854.60356	312.9
[M+H-H2O]+	798.63766	296.2
[M+HCOO]-	860.63860	302.1
[M+CH3COO]-	874.65425	305.8
[M+Na-2H]-	836.61507	282.2
[M]+	815.63985	304.3
[M]-	815.64095	304.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

816.64768

304.7

[M+Na]+

838.62962

308.0

[M-H]-

814.63312

295.6

[M+NH4]+

833.67422

314.0

[M+K]+

854.60356

312.9

[M+H-H2O]+

798.63766

296.2

[M+HCOO]-

860.63860

302.1

[M+CH3COO]-

874.65425

305.8

[M+Na-2H]-

836.61507

282.2

[M]+

815.63985

304.3

[M]-

815.64095

304.3

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

Pe-nme2(15:0/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe