Pe-nme(11m3/11m3) (C44H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C

InChI

InChI=1S/C44H76NO10P/c1-6-24-38-32-36(3)41(53-38)26-20-16-12-8-10-14-18-22-28-43(46)50-34-40(35-52-56(48,49)51-31-30-45-5)55-44(47)29-23-19-15-11-9-13-17-21-27-42-37(4)33-39(54-42)25-7-2/h32-33,40,45H,6-31,34-35H2,1-5H3,(H,48,49)/t40-/m1/s1

InChIKey

URADXDKJNNMFNG-RRHRGVEJSA-N

Compound name

[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate

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]+	810.527976	280.4
[M+Na]+	832.509918	292.3
[M-H]-	808.513424	277.9
[M+NH4]+	827.554523	291.7
[M+K]+	848.483858	288.4
[M+H-H2O]+	792.517960	278.7
[M+HCOO]-	854.518901	295.4
[M+CH3COO]-	868.534551	300.5
[M+Na-2H]-	830.495366	261.0
[M]+	809.52015142	282.8
[M]-	809.52124858	282.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

810.527976

280.4

[M+Na]+

832.509918

292.3

[M-H]-

808.513424

277.9

[M+NH4]+

827.554523

291.7

[M+K]+

848.483858

288.4

[M+H-H2O]+

792.517960

278.7

[M+HCOO]-

854.518901

295.4

[M+CH3COO]-

868.534551

300.5

[M+Na-2H]-

830.495366

261.0

[M]+

809.52015142

282.8

[M]-

809.52124858

282.8

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

Pe-nme(11m3/11m3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe