CID 25263543

Pmid25666693-compound-19

Structural Information

Molecular Formula
C24H26ClN3O2
SMILES
CCC1(C[C@H](C2=C(O1)C=C(C=C2)Cl)NC(=O)NC3=CC=CC4=C3C=C(N=C4)C)CC
InChI
InChI=1S/C24H26ClN3O2/c1-4-24(5-2)13-21(18-10-9-17(25)12-22(18)30-24)28-23(29)27-20-8-6-7-16-14-26-15(3)11-19(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/m1/s1
InChIKey
PETMJQMEMLSBKV-OAQYLSRUSA-N
Compound name
1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

423.17136 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.17864 204.1
[M+Na]+ 446.16058 219.3
[M+NH4]+ 441.20518 213.7
[M+K]+ 462.13452 207.7
[M-H]- 422.16408 211.6
[M+Na-2H]- 444.14603 211.4
[M]+ 423.17081 209.0
[M]- 423.17191 209.0
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