CID 368731

Nsc639864

Structural Information

Molecular Formula
C22H25NO6
SMILES
CN1CCC2=CC(=C(C=C2C(C1=O)C(=O)C3=C(C(=CC=C3)OC)OC)OC)OC
InChI
InChI=1S/C22H25NO6/c1-23-10-9-13-11-17(27-3)18(28-4)12-15(13)19(22(23)25)20(24)14-7-6-8-16(26-2)21(14)29-5/h6-8,11-12,19H,9-10H2,1-5H3
InChIKey
IQEXAOHIJTWUEL-UHFFFAOYSA-N
Compound name
5-(2,3-dimethoxybenzoyl)-7,8-dimethoxy-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.16818 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17546 190.5
[M+Na]+ 422.15740 197.1
[M-H]- 398.16090 198.2
[M+NH4]+ 417.20200 201.0
[M+K]+ 438.13134 200.5
[M+H-H2O]+ 382.16544 182.5
[M+HCOO]- 444.16638 207.6
[M+CH3COO]- 458.18203 226.4
[M+Na-2H]- 420.14285 189.9
[M]+ 399.16763 194.6
[M]- 399.16873 194.6
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.