PubChemLite - Tg(15:0/20:0/o-18:0) (C56H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C56H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m1/s1

InChIKey

LRKNXJCEXNBUGJ-AXAMJWTMSA-N

Compound name

[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] icosanoate

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]+	863.84258	322.4
[M+Na]+	885.82452	324.6
[M-H]-	861.82802	301.1
[M+NH4]+	880.86912	326.5
[M+K]+	901.79846	334.3
[M+H-H2O]+	845.83256	321.7
[M+HCOO]-	907.83350	318.5
[M+CH3COO]-	921.84915	315.6
[M+Na-2H]-	883.80997	298.8
[M]+	862.83475	323.8
[M]-	862.83585	323.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.84258

322.4

[M+Na]+

885.82452

324.6

[M-H]-

861.82802

301.1

[M+NH4]+

880.86912

326.5

[M+K]+

901.79846

334.3

[M+H-H2O]+

845.83256

321.7

[M+HCOO]-

907.83350

318.5

[M+CH3COO]-

921.84915

315.6

[M+Na-2H]-

883.80997

298.8

[M]+

862.83475

323.8

[M]-

862.83585

323.8

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

Tg(15:0/20:0/o-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe