CID 31351

Trimethylolpropane trinonanoate

Structural Information

Molecular Formula
C33H62O6
SMILES
CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC
InChI
InChI=1S/C33H62O6/c1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3/h5-29H2,1-4H3
InChIKey
KDMAJIXYCNOVJB-UHFFFAOYSA-N
Compound name
2,2-bis(nonanoyloxymethyl)butyl nonanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1253
Patents

554.45465 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.461926 243.1
[M+Na]+ 577.443868 249.1
[M-H]- 553.447374 234.6
[M+NH4]+ 572.488473 250.1
[M+K]+ 593.417808 250.2
[M+H-H2O]+ 537.451910 243.4
[M+HCOO]- 599.452851 249.7
[M+CH3COO]- 613.468501 256.1
[M+Na-2H]- 575.429316 229.5
[M]+ 554.45410142 245.8
[M]- 554.45519858 245.8
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