CID 135976556

Chembl1076345

Structural Information

Molecular Formula
C25H25ClN4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4N(C3=O)CC6=CC=CC=C6Cl)O
InChI
InChI=1S/C25H25ClN4O6S2/c1-37(33,34)28-16-8-9-18-19(11-16)38(35,36)29-24(27-18)21-23(31)20-13-6-7-14(10-13)22(20)30(25(21)32)12-15-4-2-3-5-17(15)26/h2-5,8-9,11,13-14,20,22,28,31H,6-7,10,12H2,1H3,(H,27,29)/t13-,14+,20-,22+/m1/s1
InChIKey
GTNNIUQMVQJTJS-NUGMEJGNSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(2-chlorophenyl)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

576.0904 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.09768 225.8
[M+Na]+ 599.07962 234.6
[M-H]- 575.08312 230.1
[M+NH4]+ 594.12422 234.9
[M+K]+ 615.05356 228.4
[M+H-H2O]+ 559.08766 222.5
[M+HCOO]- 621.08860 221.9
[M+CH3COO]- 635.10425 231.3
[M+Na-2H]- 597.06507 228.1
[M]+ 576.08985 232.2
[M]- 576.09095 232.2
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.