CID 135976530

Chembl1076295

Structural Information

Molecular Formula
C26H27ClN4O6S2
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=C6Cl)O
InChI
InChI=1S/C26H27ClN4O6S2/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
XEUUYPBPVLVIFA-KBEHYWLWSA-N
Compound name
N-[3-[(2S,7R)-3-[(2-chlorophenyl)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

590.1061 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.11338 217.6
[M+Na]+ 613.09532 220.9
[M-H]- 589.09882 214.5
[M+NH4]+ 608.13992 223.1
[M+K]+ 629.06926 216.5
[M+H-H2O]+ 573.10336 210.2
[M+HCOO]- 635.10430 205.0
[M+CH3COO]- 649.11995 219.5
[M+Na-2H]- 611.08077 228.7
[M]+ 590.10555 223.5
[M]- 590.10665 223.5
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.