CID 41269

5h-isoquino(2,1-d)(1,4)benzodiazepin-6-one, 7,9,10,14b-tetrahydro-12,13-dimethoxy-7-phenyl-

Structural Information

Molecular Formula
C25H24N2O3
SMILES
COC1=C(C=C2C3C4=CC=CC=C4NC(=O)C(N3CCC2=C1)C5=CC=CC=C5)OC
InChI
InChI=1S/C25H24N2O3/c1-29-21-14-17-12-13-27-23(16-8-4-3-5-9-16)25(28)26-20-11-7-6-10-18(20)24(27)19(17)15-22(21)30-2/h3-11,14-15,23-24H,12-13H2,1-2H3,(H,26,28)
InChIKey
FSOFEJREGFIHQG-UHFFFAOYSA-N
Compound name
12,13-dimethoxy-7-phenyl-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.17868 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18596 199.6
[M+Na]+ 423.16790 206.6
[M-H]- 399.17140 205.7
[M+NH4]+ 418.21250 209.6
[M+K]+ 439.14184 203.7
[M+H-H2O]+ 383.17594 190.0
[M+HCOO]- 445.17688 211.2
[M+CH3COO]- 459.19253 207.2
[M+Na-2H]- 421.15335 202.5
[M]+ 400.17813 196.2
[M]- 400.17923 196.2
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.