CID 68358

Ugubgmsqmcpjqe-uhfffaoysa-n

Structural Information

Molecular Formula
C22H24N2O5
SMILES
CN(C)CCC1=CC2=C(C=C1C=C3C4=C(C(=C(C=C4)OC)OC)C(=O)N3)OCO2
InChI
InChI=1S/C22H24N2O5/c1-24(2)8-7-13-10-18-19(29-12-28-18)11-14(13)9-16-15-5-6-17(26-3)21(27-4)20(15)22(25)23-16/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,25)
InChIKey
ZMAHFZSTFDAVRW-UHFFFAOYSA-N
Compound name
3-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

396.16852 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.175796 195.8
[M+Na]+ 419.157738 203.5
[M-H]- 395.161244 204.8
[M+NH4]+ 414.202343 208.6
[M+K]+ 435.131678 201.6
[M+H-H2O]+ 379.165780 189.0
[M+HCOO]- 441.166721 213.5
[M+CH3COO]- 455.182371 226.5
[M+Na-2H]- 417.143186 194.8
[M]+ 396.16797142 202.3
[M]- 396.16906858 202.3
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