CID 119728

2,2-dimethylpropane-1,3-diyl bisheptanoate

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC
InChI
InChI=1S/C19H36O4/c1-5-7-9-11-13-17(20)22-15-19(3,4)16-23-18(21)14-12-10-8-6-2/h5-16H2,1-4H3
InChIKey
NRTKYSGFUISGRQ-UHFFFAOYSA-N
Compound name
(3-heptanoyloxy-2,2-dimethylpropyl) heptanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

7494
Patents

328.26135 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 187.7
[M+Na]+ 351.25057 190.2
[M-H]- 327.25407 186.1
[M+NH4]+ 346.29517 201.9
[M+K]+ 367.22451 188.7
[M+H-H2O]+ 311.25861 181.3
[M+HCOO]- 373.25955 205.1
[M+CH3COO]- 387.27520 212.8
[M+Na-2H]- 349.23602 186.4
[M]+ 328.26080 196.5
[M]- 328.26190 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.