Pe(dime(11,5)/monome(11,3)) (C46H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C)C

InChI

InChI=1S/C46H80NO10P/c1-6-8-21-28-43-38(4)39(5)44(57-43)29-23-18-14-10-11-15-19-24-30-45(48)52-35-41(36-54-58(50,51)53-33-32-47)56-46(49)31-25-20-16-12-9-13-17-22-27-42-37(3)34-40(55-42)26-7-2/h34,41H,6-33,35-36,47H2,1-5H3,(H,50,51)/t41-/m1/s1

InChIKey

RUXQHMBOPKQIJE-VQJSHJPSSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] 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]+	838.559276	283.0
[M+Na]+	860.541218	294.3
[M-H]-	836.544724	279.9
[M+NH4]+	855.585823	293.5
[M+K]+	876.515158	291.4
[M+H-H2O]+	820.549260	280.5
[M+HCOO]-	882.550201	296.7
[M+CH3COO]-	896.565851	306.7
[M+Na-2H]-	858.526666	262.9
[M]+	837.55145142	284.7
[M]-	837.55254858	284.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.559276

283.0

[M+Na]+

860.541218

294.3

[M-H]-

836.544724

279.9

[M+NH4]+

855.585823

293.5

[M+K]+

876.515158

291.4

[M+H-H2O]+

820.549260

280.5

[M+HCOO]-

882.550201

296.7

[M+CH3COO]-

896.565851

306.7

[M+Na-2H]-

858.526666

262.9

[M]+

837.55145142

284.7

[M]-

837.55254858

284.7

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

Pe(dime(11,5)/monome(11,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe