CID 131803008

Tg(i-12:0/8:0/13:0)

Structural Information

Molecular Formula
C36H68O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C36H68O6/c1-5-7-9-11-12-13-14-15-20-23-27-34(37)40-30-33(42-36(39)29-25-18-10-8-6-2)31-41-35(38)28-24-21-17-16-19-22-26-32(3)4/h32-33H,5-31H2,1-4H3/t33-/m1/s1
InChIKey
CQOLXPYBNVUDCB-MGBGTMOVSA-N
Compound name
[(2R)-3-(10-methylundecanoyloxy)-2-octanoyloxypropyl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.5016 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.50888 257.3
[M+Na]+ 619.49082 263.9
[M-H]- 595.49432 248.1
[M+NH4]+ 614.53542 265.9
[M+K]+ 635.46476 266.0
[M+H-H2O]+ 579.49886 260.0
[M+HCOO]- 641.49980 256.9
[M+CH3COO]- 655.51545 265.2
[M+Na-2H]- 617.47627 243.0
[M]+ 596.50105 258.5
[M]- 596.50215 258.5
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.