CID 3069620

11-(3-morpholinopropylamino)-11-phenyl-6,11-dihydrodibenzo(b,e)thiepin maleate

Structural Information

Molecular Formula
C27H30N2OS
SMILES
C1COCCN1CCCNC2(C3=CC=CC=C3CSC4=CC=CC=C42)C5=CC=CC=C5
InChI
InChI=1S/C27H30N2OS/c1-2-10-23(11-3-1)27(28-15-8-16-29-17-19-30-20-18-29)24-12-5-4-9-22(24)21-31-26-14-7-6-13-25(26)27/h1-7,9-14,28H,8,15-21H2
InChIKey
OEUTYOXZVUKZQH-UHFFFAOYSA-N
Compound name
N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2079 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.21518 207.5
[M+Na]+ 453.19712 220.1
[M+NH4]+ 448.24172 217.6
[M+K]+ 469.17106 207.1
[M-H]- 429.20062 216.4
[M+Na-2H]- 451.18257 216.5
[M]+ 430.20735 212.7
[M]- 430.20845 212.7
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.