Pe-nme(9d5/9d3) (C44H76NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H76NO10P/c1-8-10-19-25-40-36(5)37(6)42(55-40)27-21-15-11-13-17-22-28-43(46)50-32-38(33-52-56(48,49)51-31-30-45-7)53-44(47)29-23-18-14-12-16-20-26-41-35(4)34(3)39(54-41)24-9-2/h38,45H,8-33H2,1-7H3,(H,48,49)/t38-/m1/s1

InChIKey

FMAHAMUNWKGBQF-KXQOOQHDSA-N

Compound name

[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 9-(3,4-dimethyl-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	283.1
[M+Na]+	832.509918	294.7
[M-H]-	808.513424	281.6
[M+NH4]+	827.554523	294.9
[M+K]+	848.483858	291.7
[M+H-H2O]+	792.517960	281.0
[M+HCOO]-	854.518901	298.3
[M+CH3COO]-	868.534551	303.3
[M+Na-2H]-	830.495366	263.5
[M]+	809.52015142	285.5
[M]-	809.52124858	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

810.527976

283.1

[M+Na]+

832.509918

294.7

[M-H]-

808.513424

281.6

[M+NH4]+

827.554523

294.9

[M+K]+

848.483858

291.7

[M+H-H2O]+

792.517960

281.0

[M+HCOO]-

854.518901

298.3

[M+CH3COO]-

868.534551

303.3

[M+Na-2H]-

830.495366

263.5

[M]+

809.52015142

285.5

[M]-

809.52124858

285.5

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

Pe-nme(9d5/9d3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe