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 189.3
[M+Na]+ 406.17372 193.2
[M-H]- 382.17722 191.9
[M+NH4]+ 401.21832 197.8
[M+K]+ 422.14766 188.4
[M+H-H2O]+ 366.18176 179.5
[M+HCOO]- 428.18270 206.9
[M+CH3COO]- 442.19835 221.5
[M+Na-2H]- 404.15917 192.0
[M]+ 383.18395 188.9
[M]- 383.18505 188.9
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