PubChemLite - Pe(dime(11,3)/dime(13,5)) (C49H86NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H86NO10P/c1-7-9-24-30-45-41(5)42(6)47(60-45)32-26-20-16-12-10-11-13-19-23-28-34-49(52)58-43(38-57-61(53,54)56-36-35-50)37-55-48(51)33-27-22-18-15-14-17-21-25-31-46-40(4)39(3)44(59-46)29-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1

InChIKey

CDNPWVGGWXNTBR-VZUYHUTRSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

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]+	880.60622	293.6
[M+Na]+	902.58816	304.2
[M-H]-	878.59166	289.9
[M+NH4]+	897.63276	304.3
[M+K]+	918.56210	303.0
[M+H-H2O]+	862.59620	290.6
[M+HCOO]-	924.59714	306.2
[M+CH3COO]-	938.61279	315.6
[M+Na-2H]-	900.57361	272.2
[M]+	879.59839	295.7
[M]-	879.59949	295.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

880.60622

293.6

[M+Na]+

902.58816

304.2

[M-H]-

878.59166

289.9

[M+NH4]+

897.63276

304.3

[M+K]+

918.56210

303.0

[M+H-H2O]+

862.59620

290.6

[M+HCOO]-

924.59714

306.2

[M+CH3COO]-

938.61279

315.6

[M+Na-2H]-

900.57361

272.2

[M]+

879.59839

295.7

[M]-

879.59949

295.7

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

Pe(dime(11,3)/dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe