Pe-nme2(9d3/9d3) (C43H74NO10P)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

InChI=1S/C43H74NO10P/c1-9-23-38-33(3)35(5)40(53-38)25-19-15-11-13-17-21-27-42(45)49-31-37(32-51-55(47,48)50-30-29-44(7)8)52-43(46)28-22-18-14-12-16-20-26-41-36(6)34(4)39(54-41)24-10-2/h37H,9-32H2,1-8H3,(H,47,48)/t37-/m1/s1

InChIKey

JAUMDKUMTROLBB-DIPNUNPCSA-N

Compound name

[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-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]+	796.512276	281.5
[M+Na]+	818.494218	294.7
[M-H]-	794.497724	282.3
[M+NH4]+	813.538823	297.0
[M+K]+	834.468158	291.7
[M+H-H2O]+	778.502260	281.2
[M+HCOO]-	840.503201	296.3
[M+CH3COO]-	854.518851	303.2
[M+Na-2H]-	816.479666	263.6
[M]+	795.50445142	285.3
[M]-	795.50554858	285.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.512276

281.5

[M+Na]+

818.494218

294.7

[M-H]-

794.497724

282.3

[M+NH4]+

813.538823

297.0

[M+K]+

834.468158

291.7

[M+H-H2O]+

778.502260

281.2

[M+HCOO]-

840.503201

296.3

[M+CH3COO]-

854.518851

303.2

[M+Na-2H]-

816.479666

263.6

[M]+

795.50445142

285.3

[M]-

795.50554858

285.3

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

Pe-nme2(9d3/9d3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe