CID 25265637

Chembl3326579

Structural Information

Molecular Formula
C24H26FN3O2
SMILES
CCC1(C[C@H](C2=C(O1)C(=CC=C2)F)NC(=O)NC3=CC=CC4=C3C=C(N=C4)C)CC
InChI
InChI=1S/C24H26FN3O2/c1-4-24(5-2)13-21(17-9-7-10-19(25)22(17)30-24)28-23(29)27-20-11-6-8-16-14-26-15(3)12-18(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/m1/s1
InChIKey
KRCMLCOREROPCP-OAQYLSRUSA-N
Compound name
1-[(4R)-2,2-diethyl-8-fluoro-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

407.2009 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.20818 201.3
[M+Na]+ 430.19012 208.2
[M-H]- 406.19362 207.1
[M+NH4]+ 425.23472 212.7
[M+K]+ 446.16406 203.1
[M+H-H2O]+ 390.19816 189.6
[M+HCOO]- 452.19910 216.7
[M+CH3COO]- 466.21475 209.4
[M+Na-2H]- 428.17557 205.3
[M]+ 407.20035 200.6
[M]- 407.20145 200.6
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