CID 129318356

1-[(4rs)-4-[4-(1,1-dimethylethyl)phenyl]-4-hydroxybutyl]piperidine-4-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C20H31NO3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(=O)O)O
InChI
InChI=1S/C20H31NO3/c1-20(2,3)17-8-6-15(7-9-17)18(22)5-4-12-21-13-10-16(11-14-21)19(23)24/h6-9,16,18,22H,4-5,10-14H2,1-3H3,(H,23,24)
InChIKey
CYMCVQUSIABFIN-UHFFFAOYSA-N
Compound name
1-[4-(4-tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.2304 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.23768 183.9
[M+Na]+ 356.21962 185.8
[M-H]- 332.22312 185.0
[M+NH4]+ 351.26422 194.6
[M+K]+ 372.19356 182.1
[M+H-H2O]+ 316.22766 176.1
[M+HCOO]- 378.22860 194.8
[M+CH3COO]- 392.24425 207.8
[M+Na-2H]- 354.20507 182.2
[M]+ 333.22985 180.2
[M]- 333.23095 180.2
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.