CID 99116744

Tg(8:0/8:0/18:0)

Structural Information

Molecular Formula
C37H70O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChI
InChI=1S/C37H70O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-27-30-36(39)42-33-34(43-37(40)31-28-24-12-9-6-3)32-41-35(38)29-26-23-11-8-5-2/h34H,4-33H2,1-3H3/t34-/m0/s1
InChIKey
MZOBWBAHWLTJCC-UMSFTDKQSA-N
Compound name
[(2S)-2,3-di(octanoyloxy)propyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

610.5172 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.52448 261.3
[M+Na]+ 633.50642 267.2
[M-H]- 609.50992 250.1
[M+NH4]+ 628.55102 268.2
[M+K]+ 649.48036 269.1
[M+H-H2O]+ 593.51446 263.3
[M+HCOO]- 655.51540 262.9
[M+CH3COO]- 669.53105 267.3
[M+Na-2H]- 631.49187 245.9
[M]+ 610.51665 262.3
[M]- 610.51775 262.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.