CID 16727471

9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6h-pyrrolo[2,1-c][1,4]benzothiazepin-11-one

Structural Information

Molecular Formula
C24H25N3OS
SMILES
CN1CCN(CC1)CC2=CC=C3N2C(=O)C4=CC=CC=C4SC3C5=CC=CC=C5
InChI
InChI=1S/C24H25N3OS/c1-25-13-15-26(16-14-25)17-19-11-12-21-23(18-7-3-2-4-8-18)29-22-10-6-5-9-20(22)24(28)27(19)21/h2-12,23H,13-17H2,1H3
InChIKey
RJNZPUKXUXPDGA-UHFFFAOYSA-N
Compound name
9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.17184 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17912 202.0
[M+Na]+ 426.16106 208.5
[M-H]- 402.16456 209.8
[M+NH4]+ 421.20566 212.3
[M+K]+ 442.13500 204.5
[M+H-H2O]+ 386.16910 192.0
[M+HCOO]- 448.17004 210.6
[M+CH3COO]- 462.18569 209.3
[M+Na-2H]- 424.14651 199.2
[M]+ 403.17129 198.1
[M]- 403.17239 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.