Pe-nme2(9m5/9d3) (C44H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C

InChI

InChI=1S/C44H76NO10P/c1-8-10-19-25-38-32-35(3)40(53-38)26-20-15-11-13-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45(6)7)54-44(47)29-23-18-14-12-16-21-27-42-37(5)36(4)41(55-42)24-9-2/h32,39H,8-31,33-34H2,1-7H3,(H,48,49)/t39-/m1/s1

InChIKey

GXEKASOHSWIGSP-LDLOPFEMSA-N

Compound name

[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate

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	283.3
[M+Na]+	832.509918	296.6
[M-H]-	808.513424	283.3
[M+NH4]+	827.554523	298.7
[M+K]+	848.483858	293.6
[M+H-H2O]+	792.517960	283.2
[M+HCOO]-	854.518901	297.7
[M+CH3COO]-	868.534551	304.4
[M+Na-2H]-	830.495366	265.2
[M]+	809.52015142	287.3
[M]-	809.52124858	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

810.527976

283.3

[M+Na]+

832.509918

296.6

[M-H]-

808.513424

283.3

[M+NH4]+

827.554523

298.7

[M+K]+

848.483858

293.6

[M+H-H2O]+

792.517960

283.2

[M+HCOO]-

854.518901

297.7

[M+CH3COO]-

868.534551

304.4

[M+Na-2H]-

830.495366

265.2

[M]+

809.52015142

287.3

[M]-

809.52124858

287.3

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

Pe-nme2(9m5/9d3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe