CID 135976542

Chembl1076323

Structural Information

Molecular Formula
C26H27FN4O7S2
SMILES
COC1=C(C=CC(=C1)CN2[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=C(C2=O)C5=NS(=O)(=O)C6=C(N5)C=CC(=C6)NS(=O)(=O)C)O)F
InChI
InChI=1S/C26H27FN4O7S2/c1-38-19-9-13(3-7-17(19)27)12-31-23-15-5-4-14(10-15)21(23)24(32)22(26(31)33)25-28-18-8-6-16(29-39(2,34)35)11-20(18)40(36,37)30-25/h3,6-9,11,14-15,21,23,29,32H,4-5,10,12H2,1-2H3,(H,28,30)/t14-,15+,21-,23+/m1/s1
InChIKey
MWXLRRALVCATBT-DENVIXNGSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.1305 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.13778 228.9
[M+Na]+ 613.11972 236.6
[M-H]- 589.12322 231.4
[M+NH4]+ 608.16432 236.2
[M+K]+ 629.09366 231.1
[M+H-H2O]+ 573.12776 224.1
[M+HCOO]- 635.12870 227.7
[M+CH3COO]- 649.14435 233.5
[M+Na-2H]- 611.10517 230.7
[M]+ 590.12995 234.3
[M]- 590.13105 234.3
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.