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

1189
Patents

410.41238 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.41966 219.7
[M+Na]+ 433.40160 218.6
[M-H]- 409.40510 216.7
[M+NH4]+ 428.44620 220.6
[M+K]+ 449.37554 215.1
[M+H-H2O]+ 393.40964 212.4
[M+HCOO]- 455.41058 224.3
[M+CH3COO]- 469.42623 234.2
[M+Na-2H]- 431.38705 212.8
[M]+ 410.41183 228.7
[M]- 410.41293 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