CID 3069624

3-(4-(2-hydroxyethyl)piperazino)-11-phenyl-6,11-dihydrodibenzo(b,e)thiepin bismaleate hydrate

Structural Information

Molecular Formula
C26H28N2OS
SMILES
C1CN(CCN1CCO)C2=CC3=C(C=C2)C(C4=CC=CC=C4CS3)C5=CC=CC=C5
InChI
InChI=1S/C26H28N2OS/c29-17-16-27-12-14-28(15-13-27)22-10-11-24-25(18-22)30-19-21-8-4-5-9-23(21)26(24)20-6-2-1-3-7-20/h1-11,18,26,29H,12-17,19H2
InChIKey
SFPMALJGNZDAFS-UHFFFAOYSA-N
Compound name
2-[4-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19223 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19951 203.4
[M+Na]+ 439.18145 207.2
[M-H]- 415.18495 209.9
[M+NH4]+ 434.22605 211.7
[M+K]+ 455.15539 203.2
[M+H-H2O]+ 399.18949 193.8
[M+HCOO]- 461.19043 210.1
[M+CH3COO]- 475.20608 209.3
[M+Na-2H]- 437.16690 203.5
[M]+ 416.19168 197.1
[M]- 416.19278 197.1
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.