CID 135976539

Chembl1082086

Structural Information

Molecular Formula
C23H24N4O7S2
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=CO6)O
InChI
InChI=1S/C23H24N4O7S2/c1-35(30,31)25-14-6-7-16-17(10-14)36(32,33)26-22(24-16)19-21(28)18-12-4-5-13(9-12)20(18)27(23(19)29)11-15-3-2-8-34-15/h2-3,6-8,10,12-13,18,20,25,28H,4-5,9,11H2,1H3,(H,24,26)/t12-,13+,18-,20+/m1/s1
InChIKey
FMBMERGQQAFWQR-YNXJIDDESA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-(furan-2-ylmethyl)-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

532.10864 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.11592 214.6
[M+Na]+ 555.09786 223.4
[M-H]- 531.10136 220.5
[M+NH4]+ 550.14246 225.3
[M+K]+ 571.07180 220.2
[M+H-H2O]+ 515.10590 213.6
[M+HCOO]- 577.10684 216.7
[M+CH3COO]- 591.12249 221.7
[M+Na-2H]- 553.08331 216.4
[M]+ 532.10809 221.3
[M]- 532.10919 221.3
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.