CID 2878754

3,3,7,8-tetramethyl-11-(3-phenoxyphenyl)-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one

Structural Information

Molecular Formula
C29H30N2O2
SMILES
CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC(=CC=C4)OC5=CC=CC=C5)C(=O)CC(C3)(C)C
InChI
InChI=1S/C29H30N2O2/c1-18-13-23-24(14-19(18)2)31-28(27-25(30-23)16-29(3,4)17-26(27)32)20-9-8-12-22(15-20)33-21-10-6-5-7-11-21/h5-15,28,30-31H,16-17H2,1-4H3
InChIKey
WWSSKWKAQOULIF-UHFFFAOYSA-N
Compound name
2,3,9,9-tetramethyl-6-(3-phenoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.23074 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.238016 216.2
[M+Na]+ 461.219958 223.0
[M-H]- 437.223464 223.1
[M+NH4]+ 456.264563 224.9
[M+K]+ 477.193898 218.5
[M+H-H2O]+ 421.228000 205.3
[M+HCOO]- 483.228941 226.2
[M+CH3COO]- 497.244591 222.5
[M+Na-2H]- 459.205406 215.9
[M]+ 438.23019142 210.4
[M]- 438.23128858 210.4
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.