CID 5311424

Talnetant

Structural Information

Molecular Formula
C25H22N2O2
SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O
InChI
InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
InChIKey
BIAVGWDGIJKWRM-FQEVSTJZSA-N
Compound name
3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

51
References

4766
Patents

382.16812 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17540 193.3
[M+Na]+ 405.15734 198.3
[M-H]- 381.16084 200.6
[M+NH4]+ 400.20194 202.5
[M+K]+ 421.13128 191.6
[M+H-H2O]+ 365.16538 182.2
[M+HCOO]- 427.16632 211.3
[M+CH3COO]- 441.18197 201.6
[M+Na-2H]- 403.14279 196.7
[M]+ 382.16757 191.8
[M]- 382.16867 191.8
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

patents stripe