CID 19704608

Isostearyl isononanoate

Structural Information

Molecular Formula
C27H54O2
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C27H54O2/c1-24(2)20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-26(28)22-25(3)23-27(4,5)6/h24-25H,7-23H2,1-6H3
InChIKey
ONJJOWWTHJFYOO-UHFFFAOYSA-N
Compound name
16-methylheptadecyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

955
Patents

410.41238 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.419656 219.7
[M+Na]+ 433.401598 218.6
[M-H]- 409.405104 216.7
[M+NH4]+ 428.446203 220.6
[M+K]+ 449.375538 215.1
[M+H-H2O]+ 393.409640 212.4
[M+HCOO]- 455.410581 224.3
[M+CH3COO]- 469.426231 234.2
[M+Na-2H]- 431.387046 212.8
[M]+ 410.41183142 228.7
[M]- 410.41292858 228.7
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