CID 3068759

83737-43-3

Structural Information

Molecular Formula
C28H29N3O5
SMILES
CN1C(CN=C(C2=CC3=C(C=C21)OCO3)C4=CC=CC=C4)CNC(=O)CC5=CC(=C(C=C5)OC)OC
InChI
InChI=1S/C28H29N3O5/c1-31-20(15-29-27(32)12-18-9-10-23(33-2)24(11-18)34-3)16-30-28(19-7-5-4-6-8-19)21-13-25-26(14-22(21)31)36-17-35-25/h4-11,13-14,20H,12,15-17H2,1-3H3,(H,29,32)
InChIKey
ZHYUSOVAYPKVAA-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-N-[(5-methyl-9-phenyl-6,7-dihydro-[1,3]dioxolo[4,5-h][1,4]benzodiazepin-6-yl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.21072 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.21800 227.5
[M+Na]+ 510.19994 239.3
[M+NH4]+ 505.24454 232.3
[M+K]+ 526.17388 234.8
[M-H]- 486.20344 234.6
[M+Na-2H]- 508.18539 230.7
[M]+ 487.21017 231.3
[M]- 487.21127 231.3
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.