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]+ 385.17580 188.8
[M+Na]+ 407.15774 192.9
[M-H]- 383.16124 190.5
[M+NH4]+ 402.20234 197.0
[M+K]+ 423.13168 188.3
[M+H-H2O]+ 367.16578 179.3
[M+HCOO]- 429.16672 204.6
[M+CH3COO]- 443.18237 216.6
[M+Na-2H]- 405.14319 191.5
[M]+ 384.16797 189.6
[M]- 384.16907 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