CID 78541

Trimethylolpropane trioctanoate

Structural Information

Molecular Formula
C30H56O6
SMILES
CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI
InChI=1S/C30H56O6/c1-5-9-12-15-18-21-27(31)34-24-30(8-4,25-35-28(32)22-19-16-13-10-6-2)26-36-29(33)23-20-17-14-11-7-3/h5-26H2,1-4H3
InChIKey
HFWHTGSLDKKCMD-UHFFFAOYSA-N
Compound name
2,2-bis(octanoyloxymethyl)butyl octanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2573
Patents

512.4077 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.414976 232.5
[M+Na]+ 535.396918 239.0
[M-H]- 511.400424 225.1
[M+NH4]+ 530.441523 239.6
[M+K]+ 551.370858 238.9
[M+H-H2O]+ 495.404960 233.1
[M+HCOO]- 557.405901 240.3
[M+CH3COO]- 571.421551 247.6
[M+Na-2H]- 533.382366 220.2
[M]+ 512.40715142 235.3
[M]- 512.40824858 235.3
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