CID 50463

Diproteverine hydrochloride

Structural Information

Molecular Formula
C26H35NO4
SMILES
CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC
InChI
InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3
InChIKey
APMMVXSVJLZZRR-UHFFFAOYSA-N
Compound name
1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

186
Patents

425.25662 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.26390 208.7
[M+Na]+ 448.24584 213.5
[M-H]- 424.24934 213.8
[M+NH4]+ 443.29044 218.3
[M+K]+ 464.21978 210.1
[M+H-H2O]+ 408.25388 198.0
[M+HCOO]- 470.25482 224.3
[M+CH3COO]- 484.27047 233.9
[M+Na-2H]- 446.23129 206.5
[M]+ 425.25607 215.8
[M]- 425.25717 215.8
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