CID 129318356

2724689-42-1

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]+ 334.237676 183.9
[M+Na]+ 356.219618 185.8
[M-H]- 332.223124 185.0
[M+NH4]+ 351.264223 194.6
[M+K]+ 372.193558 182.1
[M+H-H2O]+ 316.227660 176.1
[M+HCOO]- 378.228601 194.8
[M+CH3COO]- 392.244251 207.8
[M+Na-2H]- 354.205066 182.2
[M]+ 333.22985142 180.2
[M]- 333.23094858 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.