CID 2737151

15-phenylpentadecanoic acid

Structural Information

Molecular Formula
C21H34O2
SMILES
C1=CC=C(C=C1)CCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
InChIKey
BKXIGVQZLPZYLM-UHFFFAOYSA-N
Compound name
15-phenylpentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

318.2559 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.263176 185.2
[M+Na]+ 341.245118 186.9
[M-H]- 317.248624 185.0
[M+NH4]+ 336.289723 198.6
[M+K]+ 357.219058 182.0
[M+H-H2O]+ 301.253160 177.2
[M+HCOO]- 363.254101 203.8
[M+CH3COO]- 377.269751 208.7
[M+Na-2H]- 339.230566 185.1
[M]+ 318.25535142 189.1
[M]- 318.25644858 189.1
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