PubChemLite - Pe(monome(13,5)/monome(11,3)) (C47H82NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H82NO10P/c1-5-7-22-28-42-36-40(4)45(57-42)30-24-18-14-10-8-9-11-16-20-25-31-46(49)53-37-43(38-55-59(51,52)54-34-33-48)58-47(50)32-26-21-17-13-12-15-19-23-29-44-39(3)35-41(56-44)27-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1

InChIKey

PSGCAFYNLGKHJX-VZUYHUTRSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propyl] 13-(3-methyl-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]+	852.57488	284.8
[M+Na]+	874.55682	296.0
[M-H]-	850.56032	280.8
[M+NH4]+	869.60142	295.0
[M+K]+	890.53076	293.1
[M+H-H2O]+	834.56486	282.3
[M+HCOO]-	896.56580	298.0
[M+CH3COO]-	910.58145	307.8
[M+Na-2H]-	872.54227	264.4
[M]+	851.56705	286.6
[M]-	851.56815	286.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

852.57488

284.8

[M+Na]+

874.55682

296.0

[M-H]-

850.56032

280.8

[M+NH4]+

869.60142

295.0

[M+K]+

890.53076

293.1

[M+H-H2O]+

834.56486

282.3

[M+HCOO]-

896.56580

298.0

[M+CH3COO]-

910.58145

307.8

[M+Na-2H]-

872.54227

264.4

[M]+

851.56705

286.6

[M]-

851.56815

286.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe