CID 3024206

2-octyldodecyl heptanoate

Structural Information

Molecular Formula
C27H54O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCC
InChI
InChI=1S/C27H54O2/c1-4-7-10-13-15-16-18-20-23-26(22-19-17-14-11-8-5-2)25-29-27(28)24-21-12-9-6-3/h26H,4-25H2,1-3H3
InChIKey
CJSAUJNKQOIYJQ-UHFFFAOYSA-N
Compound name
2-octyldodecyl heptanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

410.41238 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.419656 220.1
[M+Na]+ 433.401598 218.5
[M-H]- 409.405104 216.5
[M+NH4]+ 428.446203 221.7
[M+K]+ 449.375538 214.0
[M+H-H2O]+ 393.409640 211.7
[M+HCOO]- 455.410581 229.7
[M+CH3COO]- 469.426231 233.7
[M+Na-2H]- 431.387046 213.4
[M]+ 410.41183142 230.2
[M]- 410.41292858 230.2
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