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

7584
Patents

328.26135 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.268626 187.7
[M+Na]+ 351.250568 190.2
[M-H]- 327.254074 186.1
[M+NH4]+ 346.295173 201.9
[M+K]+ 367.224508 188.7
[M+H-H2O]+ 311.258610 181.3
[M+HCOO]- 373.259551 205.1
[M+CH3COO]- 387.275201 212.8
[M+Na-2H]- 349.236016 186.4
[M]+ 328.26080142 196.5
[M]- 328.26189858 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

literature stripe

Patent stripe

patents stripe