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]+ 439.23802 216.2
[M+Na]+ 461.21996 223.0
[M-H]- 437.22346 223.1
[M+NH4]+ 456.26456 224.9
[M+K]+ 477.19390 218.5
[M+H-H2O]+ 421.22800 205.3
[M+HCOO]- 483.22894 226.2
[M+CH3COO]- 497.24459 222.5
[M+Na-2H]- 459.20541 215.9
[M]+ 438.23019 210.4
[M]- 438.23129 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.