PubChemLite - Dtxsid501344779 (C35H66NO8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C35H66NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36(3)4)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33H,5-10,15-32H2,1-4H3,(H,39,40)/b13-11-,14-12-

InChIKey

SFPONTYWZIVRNN-XSYHWHKQSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetradec-9-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]+	660.45988	267.0
[M+Na]+	682.44182	272.9
[M-H]-	658.44532	262.9
[M+NH4]+	677.48642	276.8
[M+K]+	698.41576	272.7
[M+H-H2O]+	642.44986	259.7
[M+HCOO]-	704.45080	269.6
[M+CH3COO]-	718.46645	275.5
[M+Na-2H]-	680.42727	249.4
[M]+	659.45205	265.4
[M]-	659.45315	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.45988

267.0

[M+Na]+

682.44182

272.9

[M-H]-

658.44532

262.9

[M+NH4]+

677.48642

276.8

[M+K]+

698.41576

272.7

[M+H-H2O]+

642.44986

259.7

[M+HCOO]-

704.45080

269.6

[M+CH3COO]-

718.46645

275.5

[M+Na-2H]-

680.42727

249.4

[M]+

659.45205

265.4

[M]-

659.45315

265.4

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

Dtxsid501344779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe