CID 42891

Isostearyl neopentanoate

Structural Information

Molecular Formula
C23H46O2
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)(C)C
InChI
InChI=1S/C23H46O2/c1-21(2)19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-22(24)23(3,4)5/h21H,6-20H2,1-5H3
InChIKey
JSOVGYMVTPPEND-UHFFFAOYSA-N
Compound name
16-methylheptadecyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

8473
Patents

354.3498 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.35708 201.9
[M+Na]+ 377.33902 202.6
[M-H]- 353.34252 199.6
[M+NH4]+ 372.38362 215.3
[M+K]+ 393.31296 199.6
[M+H-H2O]+ 337.34706 195.1
[M+HCOO]- 399.34800 217.3
[M+CH3COO]- 413.36365 221.8
[M+Na-2H]- 375.32447 198.2
[M]+ 354.34925 210.0
[M]- 354.35035 210.0
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.