CID 1712095

Drotaverine

Structural Information

Molecular Formula
C24H31NO4
SMILES
CCOC1=C(C=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2)OCC)OCC)OCC
InChI
InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-
InChIKey
OMFNSKIUKYOYRG-MOSHPQCFSA-N
Compound name
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

154
References

2849
Patents

397.2253 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.232576 199.8
[M+Na]+ 420.214518 205.2
[M-H]- 396.218024 203.6
[M+NH4]+ 415.259123 210.1
[M+K]+ 436.188458 199.8
[M+H-H2O]+ 380.222560 189.7
[M+HCOO]- 442.223501 215.5
[M+CH3COO]- 456.239151 223.1
[M+Na-2H]- 418.199966 199.7
[M]+ 397.22475142 203.5
[M]- 397.22584858 203.5
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