CID 158794

Talibegron hydrochloride

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
2
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]+ 316.15434 174.0
[M+Na]+ 338.13628 177.2
[M-H]- 314.13978 177.1
[M+NH4]+ 333.18088 185.9
[M+K]+ 354.11022 173.6
[M+H-H2O]+ 298.14432 165.6
[M+HCOO]- 360.14526 194.0
[M+CH3COO]- 374.16091 204.4
[M+Na-2H]- 336.12173 176.3
[M]+ 315.14651 174.1
[M]- 315.14761 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