CID 53413389

17-phenyl heptadecanoic acid

Structural Information

Molecular Formula
C23H38O2
SMILES
C1=CC=C(C=C1)CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C23H38O2/c24-23(25)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h13,15-16,19-20H,1-12,14,17-18,21H2,(H,24,25)
InChIKey
KKRGPZLKDVBSJA-UHFFFAOYSA-N
Compound name
17-phenylheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

346.28717 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.29445 194.1
[M+Na]+ 369.27639 195.0
[M-H]- 345.27989 193.5
[M+NH4]+ 364.32099 206.4
[M+K]+ 385.25033 189.5
[M+H-H2O]+ 329.28443 185.7
[M+HCOO]- 391.28537 212.0
[M+CH3COO]- 405.30102 214.6
[M+Na-2H]- 367.26184 192.9
[M]+ 346.28662 198.7
[M]- 346.28772 198.7
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

patents stripe