CID 15959342

7-[(2s,4r)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-2-yl]-4-methyl-1,4-benzothiazin-3-one

Structural Information

Molecular Formula
C29H33N5O5S
SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=CC6=C(C=C5)N(C(=O)CS6)C
InChI
InChI=1S/C29H33N5O5S/c1-21(35)33-11-13-34(14-12-33)23-4-6-24(7-5-23)37-16-25-17-38-29(39-25,19-32-10-9-30-20-32)22-3-8-26-27(15-22)40-18-28(36)31(26)2/h3-10,15,20,25H,11-14,16-19H2,1-2H3/t25-,29-/m1/s1
InChIKey
JTLKFQHWOKBFGY-VAVYLYDRSA-N
Compound name
7-[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-2-yl]-4-methyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.2202 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.22748 229.9
[M+Na]+ 586.20942 234.4
[M-H]- 562.21292 240.5
[M+NH4]+ 581.25402 230.6
[M+K]+ 602.18336 231.4
[M+H-H2O]+ 546.21746 218.8
[M+HCOO]- 608.21840 232.3
[M+CH3COO]- 622.23405 234.5
[M+Na-2H]- 584.19487 221.8
[M]+ 563.21965 230.5
[M]- 563.22075 230.5
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.