PubChemLite - Tg(14:0/i-21:0/17:0) (C55H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

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

InChIKey

NERKDXCBKLEEDS-MPLRIKRWSA-N

Compound name

[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] 19-methylicosanoate

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(14:0/i-21:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe