CID 117811

Tritridecanoin

Structural Information

Molecular Formula
C42H80O6
SMILES
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3
InChIKey
UDXANBFMQUOKTQ-UHFFFAOYSA-N
Compound name
2,3-di(tridecanoyloxy)propyl tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

680.5955 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.60278 282.3
[M+Na]+ 703.58472 282.0
[M+NH4]+ 698.62932 284.8
[M+K]+ 719.55866 283.4
[M-H]- 679.58822 267.6
[M+Na-2H]- 701.57017 279.7
[M]+ 680.59495 278.9
[M]- 680.59605 278.9
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