PubChemLite - Triglycerin diisostearate (C45H88O9)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)O)O)O

InChI

InChI=1S/C45H88O9/c1-39(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-44(49)53-37-42(47)35-51-33-41(46)34-52-36-43(48)38-54-45(50)32-28-24-20-16-12-8-6-10-14-18-22-26-30-40(3)4/h39-43,46-48H,5-38H2,1-4H3

InChIKey

KJYGRYJZFWOECQ-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propoxy]propyl] 16-methylheptadecanoate

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	294.3
[M+Na]+	795.63202	295.1
[M-H]-	771.63552	284.3
[M+NH4]+	790.67662	300.8
[M+K]+	811.60596	302.2
[M+H-H2O]+	755.64006	293.9
[M+HCOO]-	817.64100	279.4
[M+CH3COO]-	831.65665	289.6
[M+Na-2H]-	793.61747	273.6
[M]+	772.64225	293.9
[M]-	772.64335	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.65008

294.3

[M+Na]+

795.63202

295.1

[M-H]-

771.63552

284.3

[M+NH4]+

790.67662

300.8

[M+K]+

811.60596

302.2

[M+H-H2O]+

755.64006

293.9

[M+HCOO]-

817.64100

279.4

[M+CH3COO]-

831.65665

289.6

[M+Na-2H]-

793.61747

273.6

[M]+

772.64225

293.9

[M]-

772.64335

293.9

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

Triglycerin diisostearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe