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

450
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

literature stripe

Patent stripe

patents stripe