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
2
Annotation Hits

0
References

219
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 278.1
[M+Na]+ 703.58472 283.2
[M-H]- 679.58822 265.1
[M+NH4]+ 698.62932 285.0
[M+K]+ 719.55866 287.2
[M+H-H2O]+ 663.59276 279.6
[M+HCOO]- 725.59370 277.8
[M+CH3COO]- 739.60935 280.7
[M+Na-2H]- 701.57017 260.7
[M]+ 680.59495 279.2
[M]- 680.59605 279.2
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