CID 118753545

Chembl3544566

Structural Information

Molecular Formula
C21H27NO3
SMILES
C1=CC=C(C=C1)C(CCCNCCCCC(=O)O)(C2=CC=CC=C2)O
InChI
InChI=1S/C21H27NO3/c23-20(24)14-7-8-16-22-17-9-15-21(25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,22,25H,7-9,14-17H2,(H,23,24)
InChIKey
ZSOPPZBTJXSFHD-UHFFFAOYSA-N
Compound name
5-[(4-hydroxy-4,4-diphenylbutyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 184.1
[M+Na]+ 364.18832 186.0
[M-H]- 340.19182 186.5
[M+NH4]+ 359.23292 195.0
[M+K]+ 380.16226 180.8
[M+H-H2O]+ 324.19636 175.7
[M+HCOO]- 386.19730 202.3
[M+CH3COO]- 400.21295 209.5
[M+Na-2H]- 362.17377 187.6
[M]+ 341.19855 183.6
[M]- 341.19965 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.