CID 25051042

16-methylheptadecyl 7-methyloctanoate

Structural Information

Molecular Formula
C27H54O2
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCC(C)C
InChI
InChI=1S/C27H54O2/c1-25(2)21-17-14-12-10-8-6-5-7-9-11-13-15-20-24-29-27(28)23-19-16-18-22-26(3)4/h25-26H,5-24H2,1-4H3
InChIKey
JPYMWZMAMDGJDR-UHFFFAOYSA-N
Compound name
16-methylheptadecyl 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

623
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 220.8
[M+Na]+ 433.40160 219.0
[M-H]- 409.40510 217.3
[M+NH4]+ 428.44620 222.7
[M+K]+ 449.37554 215.0
[M+H-H2O]+ 393.40964 212.6
[M+HCOO]- 455.41058 226.8
[M+CH3COO]- 469.42623 234.4
[M+Na-2H]- 431.38705 212.8
[M]+ 410.41183 230.2
[M]- 410.41293 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

No patent data available for this compound.