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

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)CCCCC)C)C)C)C

InChI

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

InChIKey

IBAYQVACCJSDJX-VZUYHUTRSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 11-(3,4-dimethyl-5-pentylfuran-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]+	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(11,5)/dime(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe