CID 135976526

Chembl1076289

Structural Information

Molecular Formula
C26H26F2N4O6S2
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=C(C(=CC=C6)F)F)O
InChI
InChI=1S/C26H26F2N4O6S2/c1-39(35,36)30-16-9-10-18-19(11-16)40(37,38)31-25(29-18)21-24(33)20-13-5-7-14(8-6-13)23(20)32(26(21)34)12-15-3-2-4-17(27)22(15)28/h2-4,9-11,13-14,20,23,30,33H,5-8,12H2,1H3,(H,29,31)/t13?,14?,20-,23+/m1/s1
InChIKey
VXIORGQVHCHJJF-ZBWZFELMSA-N
Compound name
N-[3-[(2S,7R)-3-[(2,3-difluorophenyl)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

592.12616 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.13344 222.4
[M+Na]+ 615.11538 225.9
[M-H]- 591.11888 216.7
[M+NH4]+ 610.15998 226.8
[M+K]+ 631.08932 220.5
[M+H-H2O]+ 575.12342 212.1
[M+HCOO]- 637.12436 211.5
[M+CH3COO]- 651.14001 223.4
[M+Na-2H]- 613.10083 231.7
[M]+ 592.12561 224.8
[M]- 592.12671 224.8
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.