CID 5287541

Irosustat

Structural Information

Molecular Formula
C14H15NO5S
SMILES
C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N
InChI
InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
InChIKey
DSLPMJSGSBLWRE-UHFFFAOYSA-N
Compound name
(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

72
References

249
Patents

309.0671 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07438 168.1
[M+Na]+ 332.05632 177.5
[M+NH4]+ 327.10092 174.6
[M+K]+ 348.03026 172.3
[M-H]- 308.05982 170.5
[M+Na-2H]- 330.04177 171.2
[M]+ 309.06655 170.5
[M]- 309.06765 170.5
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

patents stripe