PubChemLite - Zi1lk470xv (C45H88O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(COC(=O)CCCCCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C45H88O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)53-39-42(47)37-51-35-41(46)36-52-38-43(48)40-54-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3

InChIKey

PALZHOJEQDADJU-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-octadecanoyloxypropoxy)propoxy]propyl] octadecanoate

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]+	773.65008	295.6
[M+Na]+	795.63202	295.4
[M-H]-	771.63552	282.7
[M+NH4]+	790.67662	299.0
[M+K]+	811.60596	301.5
[M+H-H2O]+	755.64006	294.1
[M+HCOO]-	817.64100	285.5
[M+CH3COO]-	831.65665	288.3
[M+Na-2H]-	793.61747	273.5
[M]+	772.64225	294.6
[M]-	772.64335	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.65008

295.6

[M+Na]+

795.63202

295.4

[M-H]-

771.63552

282.7

[M+NH4]+

790.67662

299.0

[M+K]+

811.60596

301.5

[M+H-H2O]+

755.64006

294.1

[M+HCOO]-

817.64100

285.5

[M+CH3COO]-

831.65665

288.3

[M+Na-2H]-

793.61747

273.5

[M]+

772.64225

294.6

[M]-

772.64335

294.6

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

Zi1lk470xv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe