CID 117352

Octadecanoic acid, 9(or 10)-(methylphenyl)-

Structural Information

Molecular Formula
C25H42O2
SMILES
CCCCCCCCCC(CCCCCCCC(=O)O)C1=CC=C(C=C1)C
InChI
InChI=1S/C25H42O2/c1-3-4-5-6-7-9-12-15-23(24-20-18-22(2)19-21-24)16-13-10-8-11-14-17-25(26)27/h18-21,23H,3-17H2,1-2H3,(H,26,27)
InChIKey
PNAYIMIYYPMNRM-UHFFFAOYSA-N
Compound name
9-(4-methylphenyl)octadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.31848 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.325756 203.2
[M+Na]+ 397.307698 203.9
[M-H]- 373.311204 202.7
[M+NH4]+ 392.352303 214.6
[M+K]+ 413.281638 198.5
[M+H-H2O]+ 357.315740 194.9
[M+HCOO]- 419.316681 219.4
[M+CH3COO]- 433.332331 222.5
[M+Na-2H]- 395.293146 199.0
[M]+ 374.31793142 208.3
[M]- 374.31902858 208.3
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.