CID 201613

6389-47-5

Structural Information

Molecular Formula
C21H27NO2
SMILES
CCC(CCN1CCCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C21H27NO2/c1-2-21(20(23)24,13-16-22-14-6-3-7-15-22)19-12-8-10-17-9-4-5-11-18(17)19/h4-5,8-12H,2-3,6-7,13-16H2,1H3,(H,23,24)
InChIKey
RYSXXJHZKXKDRF-UHFFFAOYSA-N
Compound name
2-ethyl-2-naphthalen-1-yl-4-piperidin-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

325.2042 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21148 180.7
[M+Na]+ 348.19342 183.2
[M-H]- 324.19692 183.5
[M+NH4]+ 343.23802 192.8
[M+K]+ 364.16736 178.0
[M+H-H2O]+ 308.20146 171.8
[M+HCOO]- 370.20240 193.2
[M+CH3COO]- 384.21805 207.4
[M+Na-2H]- 346.17887 183.7
[M]+ 325.20365 176.6
[M]- 325.20475 176.6
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