CID 448942

Pf-00356231

Structural Information

Molecular Formula
C25H20N2O3S
SMILES
C1=CC=C(C=C1)[C@@H](CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4
InChI
InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKey
VMTJQZUZINLEKC-JOCHJYFZSA-N
Compound name
(3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

20
Patents

428.11948 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12676 201.6
[M+Na]+ 451.10870 206.0
[M-H]- 427.11220 211.6
[M+NH4]+ 446.15330 210.0
[M+K]+ 467.08264 199.6
[M+H-H2O]+ 411.11674 191.8
[M+HCOO]- 473.11768 217.0
[M+CH3COO]- 487.13333 209.6
[M+Na-2H]- 449.09415 199.8
[M]+ 428.11893 202.2
[M]- 428.12003 202.2
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