CID 5312899

16-methyl-10-oxo-heptadecanoic acid

Structural Information

Molecular Formula
C18H34O3
SMILES
CC(C)CCCCCC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O3/c1-16(2)12-8-7-10-14-17(19)13-9-5-3-4-6-11-15-18(20)21/h16H,3-15H2,1-2H3,(H,20,21)
InChIKey
DXSQWDXMGNYMDL-UHFFFAOYSA-N
Compound name
16-methyl-10-oxoheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

298.2508 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.25808 181.6
[M+Na]+ 321.24002 183.3
[M-H]- 297.24352 178.4
[M+NH4]+ 316.28462 196.0
[M+K]+ 337.21396 180.6
[M+H-H2O]+ 281.24806 175.1
[M+HCOO]- 343.24900 198.0
[M+CH3COO]- 357.26465 207.1
[M+Na-2H]- 319.22547 178.0
[M]+ 298.25025 186.5
[M]- 298.25135 186.5
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