CID 19753351

59891-27-9

Structural Information

Molecular Formula
C29H56O5
SMILES
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)O
InChI
InChI=1S/C29H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-25-27(30)26-34-29(32)24-22-20-18-16-14-12-10-8-6-4-2/h27,30H,3-26H2,1-2H3
InChIKey
DDAIXTSCTQTFJR-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-tridecanoyloxypropyl) tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

484.41278 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.42006 232.1
[M+Na]+ 507.40200 237.8
[M-H]- 483.40550 220.5
[M+NH4]+ 502.44660 234.2
[M+K]+ 523.37594 236.5
[M+H-H2O]+ 467.41004 233.0
[M+HCOO]- 529.41098 236.6
[M+CH3COO]- 543.42663 241.5
[M+Na-2H]- 505.38745 218.7
[M]+ 484.41223 232.0
[M]- 484.41333 232.0
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