CID 54691135

Chembl16383

Structural Information

Molecular Formula
C22H25NO5S
SMILES
C=CS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCC4)OC3=O)O
InChI
InChI=1S/C22H25NO5S/c1-2-29(26,27)23-16-8-6-7-15(13-16)19(14-11-12-14)20-21(24)17-9-4-3-5-10-18(17)28-22(20)25/h2,6-8,13-14,19,23-24H,1,3-5,9-12H2
InChIKey
DOPDKNJHEPWQPR-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]ethenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

415.14536 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15264 186.0
[M+Na]+ 438.13458 190.3
[M-H]- 414.13808 195.9
[M+NH4]+ 433.17918 190.2
[M+K]+ 454.10852 191.6
[M+H-H2O]+ 398.14262 179.9
[M+HCOO]- 460.14356 197.5
[M+CH3COO]- 474.15921 224.0
[M+Na-2H]- 436.12003 187.9
[M]+ 415.14481 186.8
[M]- 415.14591 186.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.