CID 83574

Triundecanoin

Structural Information

Molecular Formula
C36H68O6
SMILES
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
InChI
InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3
InChIKey
MBXVIRZWSHICAV-UHFFFAOYSA-N
Compound name
2,3-di(undecanoyloxy)propyl undecanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

1297
Patents

596.5016 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.50888 257.8
[M+Na]+ 619.49082 264.0
[M-H]- 595.49432 247.1
[M+NH4]+ 614.53542 264.8
[M+K]+ 635.46476 265.4
[M+H-H2O]+ 579.49886 260.0
[M+HCOO]- 641.49980 259.8
[M+CH3COO]- 655.51545 264.6
[M+Na-2H]- 617.47627 242.9
[M]+ 596.50105 258.9
[M]- 596.50215 258.9
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

patents stripe