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]+ 384.191776 189.3
[M+Na]+ 406.173718 193.2
[M-H]- 382.177224 191.9
[M+NH4]+ 401.218323 197.8
[M+K]+ 422.147658 188.4
[M+H-H2O]+ 366.181760 179.5
[M+HCOO]- 428.182701 206.9
[M+CH3COO]- 442.198351 221.5
[M+Na-2H]- 404.159166 192.0
[M]+ 383.18395142 188.9
[M]- 383.18504858 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