CID 135976524

Chembl1076282

Structural Information

Molecular Formula
C27H29FN4O6S2
SMILES
CC1=C(C=C(C=C1)CN2[C@@H]3[C@@H](C4CCC3CC4)C(=C(C2=O)C5=NS(=O)(=O)C6=C(N5)C=CC(=C6)NS(=O)(=O)C)O)F
InChI
InChI=1S/C27H29FN4O6S2/c1-14-3-4-15(11-19(14)28)13-32-24-17-7-5-16(6-8-17)22(24)25(33)23(27(32)34)26-29-20-10-9-18(30-39(2,35)36)12-21(20)40(37,38)31-26/h3-4,9-12,16-17,22,24,30,33H,5-8,13H2,1-2H3,(H,29,31)/t16?,17?,22-,24+/m1/s1
InChIKey
NGMHOTJNJPXSOU-UGSPWLTQSA-N
Compound name
N-[3-[(2S,7R)-3-[(3-fluoro-4-methylphenyl)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

588.15125 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.15853 223.2
[M+Na]+ 611.14047 226.1
[M-H]- 587.14397 218.5
[M+NH4]+ 606.18507 227.8
[M+K]+ 627.11441 221.2
[M+H-H2O]+ 571.14851 213.7
[M+HCOO]- 633.14945 212.9
[M+CH3COO]- 647.16510 224.3
[M+Na-2H]- 609.12592 232.7
[M]+ 588.15070 226.6
[M]- 588.15180 226.6
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.