Schembl31474494 (C41H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C41H80NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3)4)37-47-40(43)33-31-29-27-25-23-16-14-12-10-8-6-2/h18-19,39H,5-17,20-38H2,1-4H3,(H,45,46)/b19-18-

InChIKey

XLAQNQGGZTVKGA-HNENSFHCSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-icos-11-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]+	746.569406	288.7
[M+Na]+	768.551348	293.0
[M-H]-	744.554854	281.6
[M+NH4]+	763.595953	298.1
[M+K]+	784.525288	295.8
[M+H-H2O]+	728.559390	280.8
[M+HCOO]-	790.560331	288.1
[M+CH3COO]-	804.575981	292.8
[M+Na-2H]-	766.536796	268.2
[M]+	745.56158142	287.8
[M]-	745.56267858	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.569406

288.7

[M+Na]+

768.551348

293.0

[M-H]-

744.554854

281.6

[M+NH4]+

763.595953

298.1

[M+K]+

784.525288

295.8

[M+H-H2O]+

728.559390

280.8

[M+HCOO]-

790.560331

288.1

[M+CH3COO]-

804.575981

292.8

[M+Na-2H]-

766.536796

268.2

[M]+

745.56158142

287.8

[M]-

745.56267858

287.8

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

Schembl31474494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe