CID 138393987

Grc-6211

Structural Information

Molecular Formula
C22H20FN3O2
SMILES
C1CC2(C1)C[C@H](C3=C(O2)C=CC(=C3)F)NC(=O)NC4=CC=CC5=C4C=CN=C5
InChI
InChI=1S/C22H20FN3O2/c23-15-5-6-20-17(11-15)19(12-22(28-20)8-2-9-22)26-21(27)25-18-4-1-3-14-13-24-10-7-16(14)18/h1,3-7,10-11,13,19H,2,8-9,12H2,(H2,25,26,27)/t19-/m1/s1
InChIKey
JADKHWDNSKIILG-LJQANCHMSA-N
Compound name
1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

77
Patents

377.15396 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.161236 186.0
[M+Na]+ 400.143178 190.9
[M-H]- 376.146684 193.0
[M+NH4]+ 395.187783 191.9
[M+K]+ 416.117118 189.6
[M+H-H2O]+ 360.151220 168.6
[M+HCOO]- 422.152161 200.4
[M+CH3COO]- 436.167811 193.9
[M+Na-2H]- 398.128626 192.2
[M]+ 377.15341142 190.2
[M]- 377.15450858 190.2
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