CID 135976535

Chembl1080620

Structural Information

Molecular Formula
C22H23N5O6S3
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=NC=CS6)O
InChI
InChI=1S/C22H23N5O6S3/c1-35(30,31)25-13-4-5-14-15(9-13)36(32,33)26-21(24-14)18-20(28)17-11-2-3-12(8-11)19(17)27(22(18)29)10-16-23-6-7-34-16/h4-7,9,11-12,17,19,25,28H,2-3,8,10H2,1H3,(H,24,26)/t11-,12+,17-,19+/m1/s1
InChIKey
NLQOQBXDHVDLDL-SYXFDHTFSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-6-hydroxy-4-oxo-3-(1,3-thiazol-2-ylmethyl)-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

549.08105 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.08833 216.5
[M+Na]+ 572.07027 225.8
[M-H]- 548.07377 219.4
[M+NH4]+ 567.11487 226.7
[M+K]+ 588.04421 220.4
[M+H-H2O]+ 532.07831 216.8
[M+HCOO]- 594.07925 214.0
[M+CH3COO]- 608.09490 222.3
[M+Na-2H]- 570.05572 219.7
[M]+ 549.08050 222.0
[M]- 549.08160 222.0
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.