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
3
Annotation Hits

1
References

10183
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

literature stripe

Patent stripe

patents stripe