CID 9570624

Papaveraldine, o-(1-((2-morpholinoethyl)carbamoyl)ethyl)oxime, dihydrochloride

Structural Information

Molecular Formula
C29H36N4O7
SMILES
COC1=C(C=C(C=C1)/C(=N\OCCC(=O)NCCN2CCOCC2)/C3=NC=CC4=CC(=C(C=C43)OC)OC)OC
InChI
InChI=1S/C29H36N4O7/c1-35-23-6-5-21(18-24(23)36-2)28(29-22-19-26(38-4)25(37-3)17-20(22)7-9-31-29)32-40-14-8-27(34)30-10-11-33-12-15-39-16-13-33/h5-7,9,17-19H,8,10-16H2,1-4H3,(H,30,34)/b32-28+
InChIKey
DOQVJZAENRBPOF-VEWQFJOQSA-N
Compound name
3-[(E)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino]oxy-N-(2-morpholin-4-ylethyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2584 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26568 233.7
[M+Na]+ 575.24762 234.6
[M-H]- 551.25112 241.5
[M+NH4]+ 570.29222 233.8
[M+K]+ 591.22156 233.8
[M+H-H2O]+ 535.25566 219.2
[M+HCOO]- 597.25660 248.5
[M+CH3COO]- 611.27225 259.1
[M+Na-2H]- 573.23307 233.8
[M]+ 552.25785 240.1
[M]- 552.25895 240.1
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

No patent data available for this compound.