CID 135976544

Chembl1076325

Structural Information

Molecular Formula
C26H27FN4O6S2
SMILES
CC1=C(C=C(C=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/C26H27FN4O6S2/c1-13-3-4-14(9-18(13)27)12-31-23-16-6-5-15(10-16)21(23)24(32)22(26(31)33)25-28-19-8-7-17(29-38(2,34)35)11-20(19)39(36,37)30-25/h3-4,7-9,11,15-16,21,23,29,32H,5-6,10,12H2,1-2H3,(H,28,30)/t15-,16+,21-,23+/m1/s1
InChIKey
UAEQDKSEMQSNNS-JMJIWTKESA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(3-fluoro-4-methylphenyl)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

11
Patents

574.1356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.14288 227.2
[M+Na]+ 597.12482 235.7
[M-H]- 573.12832 230.0
[M+NH4]+ 592.16942 235.5
[M+K]+ 613.09876 229.2
[M+H-H2O]+ 557.13286 222.4
[M+HCOO]- 619.13380 226.0
[M+CH3COO]- 633.14945 232.2
[M+Na-2H]- 595.11027 228.3
[M]+ 574.13505 231.4
[M]- 574.13615 231.4
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.