CID 3129688

11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4,10,11-tetrahydro-2h-dibenzo[b,e][1,4]diazepin-1-ol

Structural Information

Molecular Formula
C27H26N2O3
SMILES
COC1=CC=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC(=CC=C5)OC)C(=O)C2
InChI
InChI=1S/C27H26N2O3/c1-31-20-12-10-17(11-13-20)19-15-24-26(25(30)16-19)27(18-6-5-7-21(14-18)32-2)29-23-9-4-3-8-22(23)28-24/h3-14,19,27-29H,15-16H2,1-2H3
InChIKey
KFMRSICDARYYBV-UHFFFAOYSA-N
Compound name
6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.19434 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20162 208.7
[M+Na]+ 449.18356 214.2
[M-H]- 425.18706 215.4
[M+NH4]+ 444.22816 215.7
[M+K]+ 465.15750 211.0
[M+H-H2O]+ 409.19160 198.4
[M+HCOO]- 471.19254 219.6
[M+CH3COO]- 485.20819 215.0
[M+Na-2H]- 447.16901 209.5
[M]+ 426.19379 203.0
[M]- 426.19489 203.0
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.