CID 3052830

Brn 1556279

Structural Information

Molecular Formula
C23H26N2O4
SMILES
CC(=O)OC1=NC2=CC=CC=C2C(C3=CC=CC=C31)(CCCN(C)C)OC(=O)C
InChI
InChI=1S/C23H26N2O4/c1-16(26)28-22-18-10-5-6-11-19(18)23(29-17(2)27,14-9-15-25(3)4)20-12-7-8-13-21(20)24-22/h5-8,10-13H,9,14-15H2,1-4H3
InChIKey
TWSSBGPSDPQAGV-UHFFFAOYSA-N
Compound name
[11-acetyloxy-11-[3-(dimethylamino)propyl]benzo[c][1]benzazepin-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.18927 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19655 193.4
[M+Na]+ 417.17849 199.3
[M-H]- 393.18199 199.9
[M+NH4]+ 412.22309 207.1
[M+K]+ 433.15243 201.4
[M+H-H2O]+ 377.18653 185.7
[M+HCOO]- 439.18747 211.8
[M+CH3COO]- 453.20312 227.5
[M+Na-2H]- 415.16394 197.0
[M]+ 394.18872 197.7
[M]- 394.18982 197.7
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.