CID 10070156

Draquinolol

Structural Information

Molecular Formula
C24H30N2O4
SMILES
CC(C)(C)NCC(COC1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OC)C(=O)N2C)O
InChI
InChI=1S/C24H30N2O4/c1-24(2,3)25-14-18(27)15-30-19-9-6-16(7-10-19)22-12-17-8-11-20(29-5)13-21(17)23(28)26(22)4/h6-13,18,25,27H,14-15H2,1-5H3
InChIKey
MZELTXWHFDTAOO-UHFFFAOYSA-N
Compound name
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

155
Patents

410.22055 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.227826 202.5
[M+Na]+ 433.209768 208.9
[M-H]- 409.213274 207.4
[M+NH4]+ 428.254373 212.0
[M+K]+ 449.183708 204.7
[M+H-H2O]+ 393.217810 192.9
[M+HCOO]- 455.218751 219.4
[M+CH3COO]- 469.234401 229.1
[M+Na-2H]- 431.195216 204.8
[M]+ 410.22000142 207.3
[M]- 410.22109858 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe