CID 176507610

Morcamilast

Structural Information

Molecular Formula
C19H20F2N4O3S
SMILES
CC(C)(C(OC1=C2C(=C(C=C1)C3=NC=CS3)OC(=N2)N4C[C@H]5C[C@@H](C4)N5)(F)F)O
InChI
InChI=1S/C19H20F2N4O3S/c1-18(2,26)19(20,21)28-13-4-3-12(16-22-5-6-29-16)15-14(13)24-17(27-15)25-8-10-7-11(9-25)23-10/h3-6,10-11,23,26H,7-9H2,1-2H3/t10-,11+
InChIKey
FJBDQIRRDKSQTK-PHIMTYICSA-N
Compound name
1-[[2-[(1R,5S)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1224 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12968 196.7
[M+Na]+ 445.11162 202.1
[M-H]- 421.11512 194.1
[M+NH4]+ 440.15622 202.1
[M+K]+ 461.08556 202.7
[M+H-H2O]+ 405.11966 185.1
[M+HCOO]- 467.12060 195.1
[M+CH3COO]- 481.13625 202.3
[M+Na-2H]- 443.09707 200.7
[M]+ 422.12185 210.8
[M]- 422.12295 210.8
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

No patent data available for this compound.