CID 135976523

Chembl1079953

Structural Information

Molecular Formula
C23H25N5O6S3
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=NC=CS6)O
InChI
InChI=1S/C23H25N5O6S3/c1-36(31,32)26-14-6-7-15-16(10-14)37(33,34)27-22(25-15)19-21(29)18-12-2-4-13(5-3-12)20(18)28(23(19)30)11-17-24-8-9-35-17/h6-10,12-13,18,20,26,29H,2-5,11H2,1H3,(H,25,27)/t12?,13?,18-,20+/m1/s1
InChIKey
JMSBZMXBAOVHJU-WARCVTAXSA-N
Compound name
N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-(1,3-thiazol-2-ylmethyl)-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

563.0967 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.10398 208.1
[M+Na]+ 586.08592 211.6
[M-H]- 562.08942 203.0
[M+NH4]+ 581.13052 214.6
[M+K]+ 602.05986 207.0
[M+H-H2O]+ 546.09396 204.5
[M+HCOO]- 608.09490 196.6
[M+CH3COO]- 622.11055 210.2
[M+Na-2H]- 584.07137 220.5
[M]+ 563.09615 213.0
[M]- 563.09725 213.0
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.