CID 135976529

Chembl1076294

Structural Information

Molecular Formula
C26H27FN4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4[C@H](C5CCC4CC5)N(C3=O)CC6=CC=CC=C6F)O
InChI
InChI=1S/C26H27FN4O6S2/c1-38(34,35)29-17-10-11-19-20(12-17)39(36,37)30-25(28-19)22-24(32)21-14-6-8-15(9-7-14)23(21)31(26(22)33)13-16-4-2-3-5-18(16)27/h2-5,10-12,14-15,21,23,29,32H,6-9,13H2,1H3,(H,28,30)/t14?,15?,21-,23+/m1/s1
InChIKey
GDINTAKFCYSGKE-KBEHYWLWSA-N
Compound name
N-[3-[(2S,7R)-3-[(2-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-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

574.1356 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.14288 217.6
[M+Na]+ 597.12482 220.4
[M-H]- 573.12832 212.9
[M+NH4]+ 592.16942 222.6
[M+K]+ 613.09876 215.5
[M+H-H2O]+ 557.13286 208.1
[M+HCOO]- 619.13380 207.8
[M+CH3COO]- 633.14945 219.0
[M+Na-2H]- 595.11027 228.1
[M]+ 574.13505 220.5
[M]- 574.13615 220.5
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.