CID 154572869

Mosliciguat

Structural Information

Molecular Formula
C41H36ClF3N2O5
SMILES
C1C[C@@H](C2=C(C1)N=C(C=C2)C(=O)O)N(CCC3=CC=C(C=C3)C(=O)O)CCC4=CC=CC=C4OCC5=C(C=C(C=C5)C6=CC=C(C=C6)C(F)(F)F)Cl
InChI
InChI=1S/C41H36ClF3N2O5/c42-34-24-30(27-14-16-32(17-15-27)41(43,44)45)12-13-31(34)25-52-38-7-2-1-4-28(38)21-23-47(22-20-26-8-10-29(11-9-26)39(48)49)37-6-3-5-35-33(37)18-19-36(46-35)40(50)51/h1-2,4,7-19,24,37H,3,5-6,20-23,25H2,(H,48,49)(H,50,51)/t37-/m0/s1
InChIKey
HFCWZVGKWGOBKV-QNGWXLTQSA-N
Compound name
(5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

728.2265 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.23378 271.7
[M+Na]+ 751.21572 272.9
[M-H]- 727.21922 278.8
[M+NH4]+ 746.26032 266.1
[M+K]+ 767.18966 265.7
[M+H-H2O]+ 711.22376 253.9
[M+HCOO]- 773.22470 273.3
[M+CH3COO]- 787.24035 281.9
[M+Na-2H]- 749.20117 265.9
[M]+ 728.22595 271.0
[M]- 728.22705 271.0
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