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]+ 404.179116 202.0
[M+Na]+ 426.161058 208.5
[M-H]- 402.164564 209.8
[M+NH4]+ 421.205663 212.3
[M+K]+ 442.134998 204.5
[M+H-H2O]+ 386.169100 192.0
[M+HCOO]- 448.170041 210.6
[M+CH3COO]- 462.185691 209.3
[M+Na-2H]- 424.146506 199.2
[M]+ 403.17129142 198.1
[M]- 403.17238858 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.