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]+ 347.294446 194.1
[M+Na]+ 369.276388 195.0
[M-H]- 345.279894 193.5
[M+NH4]+ 364.320993 206.4
[M+K]+ 385.250328 189.5
[M+H-H2O]+ 329.284430 185.7
[M+HCOO]- 391.285371 212.0
[M+CH3COO]- 405.301021 214.6
[M+Na-2H]- 367.261836 192.9
[M]+ 346.28662142 198.7
[M]- 346.28771858 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