CID 135976519

Chembl1081562

Structural Information

Molecular Formula
C25H32N4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4[C@H](C5CCC4CC5)N(C3=O)CC6CCCC6)O
InChI
InChI=1S/C25H32N4O6S2/c1-36(32,33)27-17-10-11-18-19(12-17)37(34,35)28-24(26-18)21-23(30)20-15-6-8-16(9-7-15)22(20)29(25(21)31)13-14-4-2-3-5-14/h10-12,14-16,20,22,27,30H,2-9,13H2,1H3,(H,26,28)/t15?,16?,20-,22+/m1/s1
InChIKey
MYZAZEDEMKYXIJ-ZFMWPEAZSA-N
Compound name
N-[3-[(2S,7R)-3-(cyclopentylmethyl)-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

548.17633 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.18361 209.9
[M+Na]+ 571.16555 211.2
[M-H]- 547.16905 206.2
[M+NH4]+ 566.21015 218.1
[M+K]+ 587.13949 207.3
[M+H-H2O]+ 531.17359 204.2
[M+HCOO]- 593.17453 200.1
[M+CH3COO]- 607.19018 212.0
[M+Na-2H]- 569.15100 217.7
[M]+ 548.17578 212.1
[M]- 548.17688 212.1
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.