Pe(monome(11,3)/monome(11,3)) (C43H74NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H74NO10P/c1-5-23-37-31-35(3)40(52-37)25-19-15-11-7-9-13-17-21-27-42(45)49-33-39(34-51-55(47,48)50-30-29-44)54-43(46)28-22-18-14-10-8-12-16-20-26-41-36(4)32-38(53-41)24-6-2/h31-32,39H,5-30,33-34,44H2,1-4H3,(H,47,48)/t39-/m1/s1

InChIKey

RHJUTTHFLNPFCW-LDLOPFEMSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)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]+	796.512276	272.2
[M+Na]+	818.494218	284.2
[M-H]-	794.497724	269.7
[M+NH4]+	813.538823	282.5
[M+K]+	834.468158	279.5
[M+H-H2O]+	778.502260	270.1
[M+HCOO]-	840.503201	287.0
[M+CH3COO]-	854.518851	297.6
[M+Na-2H]-	816.479666	253.3
[M]+	795.50445142	273.6
[M]-	795.50554858	273.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

796.512276

272.2

[M+Na]+

818.494218

284.2

[M-H]-

794.497724

269.7

[M+NH4]+

813.538823

282.5

[M+K]+

834.468158

279.5

[M+H-H2O]+

778.502260

270.1

[M+HCOO]-

840.503201

287.0

[M+CH3COO]-

854.518851

297.6

[M+Na-2H]-

816.479666

253.3

[M]+

795.50445142

273.6

[M]-

795.50554858

273.6

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

Pe(monome(11,3)/monome(11,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe