CID 72941613

Stearyl isononanoate

Structural Information

Molecular Formula
C27H54O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C27H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(28)23-25(2)24-27(3,4)5/h25H,6-24H2,1-5H3
InChIKey
IRPUQPOQLCBARJ-UHFFFAOYSA-N
Compound name
octadecyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

410.41238 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.41966 219.8
[M+Na]+ 433.40160 218.8
[M-H]- 409.40510 216.6
[M+NH4]+ 428.44620 219.7
[M+K]+ 449.37554 214.8
[M+H-H2O]+ 393.40964 212.3
[M+HCOO]- 455.41058 227.3
[M+CH3COO]- 469.42623 233.5
[M+Na-2H]- 431.38705 214.0
[M]+ 410.41183 229.4
[M]- 410.41293 229.4
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

patents stripe