CID 158794

Talibegron

Structural Information

Molecular Formula
C18H21NO4
SMILES
C1=CC=C(C=C1)[C@H](CNCCOC2=CC=C(C=C2)CC(=O)O)O
InChI
InChI=1S/C18H21NO4/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22/h1-9,17,19-20H,10-13H2,(H,21,22)/t17-/m0/s1
InChIKey
SRBPKVWITYPHQR-KRWDZBQOSA-N
Compound name
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

1151
Patents

315.14706 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.154336 174.0
[M+Na]+ 338.136278 177.2
[M-H]- 314.139784 177.1
[M+NH4]+ 333.180883 185.9
[M+K]+ 354.110218 173.6
[M+H-H2O]+ 298.144320 165.6
[M+HCOO]- 360.145261 194.0
[M+CH3COO]- 374.160911 204.4
[M+Na-2H]- 336.121726 176.3
[M]+ 315.14651142 174.1
[M]- 315.14760858 174.1
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