CID 134440946

Runcaciguat

Structural Information

Molecular Formula
C23H22Cl2F3NO3
SMILES
C[C@H]([C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=C(C=CC(=C2)[C@@H](CC(=O)O)C3CC3)Cl)C(F)(F)F
InChI
InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1
InChIKey
NCRMKIWHFXSBGZ-CNBXIYLPSA-N
Compound name
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

162
Patents

487.0929 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.10018 200.9
[M+Na]+ 510.08212 208.9
[M+NH4]+ 505.12672 204.5
[M+K]+ 526.05606 206.2
[M-H]- 486.08562 205.1
[M+Na-2H]- 508.06757 205.9
[M]+ 487.09235 204.2
[M]- 487.09345 204.2
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