CID 3022197

4-(3-(2-(4-hydroxyphenoxy)-1-methylethylamino)-2-hydroxypropoxy)isocarbostyril

Structural Information

Molecular Formula
C21H24N2O5
SMILES
CC(COC1=CC=C(C=C1)O)NCC(COC2=CNC(=O)C3=CC=CC=C32)O
InChI
InChI=1S/C21H24N2O5/c1-14(12-27-17-8-6-15(24)7-9-17)22-10-16(25)13-28-20-11-23-21(26)19-5-3-2-4-18(19)20/h2-9,11,14,16,22,24-25H,10,12-13H2,1H3,(H,23,26)
InChIKey
DKAXJMNUBTTYHZ-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-[1-(4-hydroxyphenoxy)propan-2-ylamino]propoxy]-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

384.16852 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.175796 188.8
[M+Na]+ 407.157738 192.9
[M-H]- 383.161244 190.5
[M+NH4]+ 402.202343 197.0
[M+K]+ 423.131678 188.3
[M+H-H2O]+ 367.165780 179.3
[M+HCOO]- 429.166721 204.6
[M+CH3COO]- 443.182371 216.6
[M+Na-2H]- 405.143186 191.5
[M]+ 384.16797142 189.6
[M]- 384.16906858 189.6
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