CID 3022196

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

Structural Information

Molecular Formula
C21H25N3O4
SMILES
CC(COC1=CC=C(C=C1)N)NCC(COC2=CNC(=O)C3=CC=CC=C32)O
InChI
InChI=1S/C21H25N3O4/c1-14(12-27-17-8-6-15(22)7-9-17)23-10-16(25)13-28-20-11-24-21(26)19-5-3-2-4-18(19)20/h2-9,11,14,16,23,25H,10,12-13,22H2,1H3,(H,24,26)
InChIKey
YWNVPGWFPPUMNW-UHFFFAOYSA-N
Compound name
4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

383.1845 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19178 192.1
[M+Na]+ 406.17372 202.7
[M+NH4]+ 401.21832 197.1
[M+K]+ 422.14766 197.0
[M-H]- 382.17722 195.1
[M+Na-2H]- 404.15917 197.2
[M]+ 383.18395 194.1
[M]- 383.18505 194.1
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