PubChemLite - Tg(16:0/18:0/i-18:0) (C55H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C55H106O6/c1-5-7-9-11-13-15-17-19-20-22-28-32-36-40-44-48-55(58)61-52(49-59-53(56)46-42-38-34-30-26-21-18-16-14-12-10-8-6-2)50-60-54(57)47-43-39-35-31-27-24-23-25-29-33-37-41-45-51(3)4/h51-52H,5-50H2,1-4H3/t52-/m0/s1

InChIKey

AASYEZMGGXXFEO-MPLRIKRWSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 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]+	863.80623	318.5
[M+Na]+	885.78817	322.0
[M-H]-	861.79167	302.2
[M+NH4]+	880.83277	326.9
[M+K]+	901.76211	331.8
[M+H-H2O]+	845.79621	319.4
[M+HCOO]-	907.79715	311.0
[M+CH3COO]-	921.81280	314.4
[M+Na-2H]-	883.77362	296.8
[M]+	862.79840	320.7
[M]-	862.79950	320.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.80623

318.5

[M+Na]+

885.78817

322.0

[M-H]-

861.79167

302.2

[M+NH4]+

880.83277

326.9

[M+K]+

901.76211

331.8

[M+H-H2O]+

845.79621

319.4

[M+HCOO]-

907.79715

311.0

[M+CH3COO]-

921.81280

314.4

[M+Na-2H]-

883.77362

296.8

[M]+

862.79840

320.7

[M]-

862.79950

320.7

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

Tg(16:0/18:0/i-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe