PubChemLite - Pe(monome(13,5)/monome(13,5)) (C51H90NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C

InChI

InChI=1S/C51H90NO10P/c1-5-7-25-31-45-39-43(3)48(60-45)33-27-21-17-13-9-11-15-19-23-29-35-50(53)57-41-47(42-59-63(55,56)58-38-37-52)62-51(54)36-30-24-20-16-12-10-14-18-22-28-34-49-44(4)40-46(61-49)32-26-8-6-2/h39-40,47H,5-38,41-42,52H2,1-4H3,(H,55,56)/t47-/m1/s1

InChIKey

XBSWWNAOCKLXBI-QZNUWAOFSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]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]+	908.63753	297.0
[M+Na]+	930.61947	307.5
[M-H]-	906.62297	291.5
[M+NH4]+	925.66407	307.2
[M+K]+	946.59341	306.2
[M+H-H2O]+	890.62751	294.2
[M+HCOO]-	952.62845	308.6
[M+CH3COO]-	966.64410	317.8
[M+Na-2H]-	928.60492	275.1
[M]+	907.62970	299.4
[M]-	907.63080	299.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

908.63753

297.0

[M+Na]+

930.61947

307.5

[M-H]-

906.62297

291.5

[M+NH4]+

925.66407

307.2

[M+K]+

946.59341

306.2

[M+H-H2O]+

890.62751

294.2

[M+HCOO]-

952.62845

308.6

[M+CH3COO]-

966.64410

317.8

[M+Na-2H]-

928.60492

275.1

[M]+

907.62970

299.4

[M]-

907.63080

299.4

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(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe