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

literature stripe

Patent stripe

patents stripe