CID 135976537

Chembl1082085

Structural Information

Molecular Formula
C24H32N4O6S2
SMILES
CC(C)(C)CCN1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=C(C1=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O
InChI
InChI=1S/C24H32N4O6S2/c1-24(2,3)9-10-28-20-14-6-5-13(11-14)18(20)21(29)19(23(28)30)22-25-16-8-7-15(26-35(4,31)32)12-17(16)36(33,34)27-22/h7-8,12-14,18,20,26,29H,5-6,9-11H2,1-4H3,(H,25,27)/t13-,14+,18-,20+/m1/s1
InChIKey
AVIHKVSTIDETJB-MKKLKVPQSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-(3,3-dimethylbutyl)-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

536.17633 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.18361 223.8
[M+Na]+ 559.16555 230.4
[M-H]- 535.16905 223.8
[M+NH4]+ 554.21015 233.7
[M+K]+ 575.13949 225.4
[M+H-H2O]+ 519.17359 221.5
[M+HCOO]- 581.17453 221.2
[M+CH3COO]- 595.19018 243.2
[M+Na-2H]- 557.15100 227.0
[M]+ 536.17578 228.9
[M]- 536.17688 228.9
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.