CID 54688945

Chembl16386

Structural Information

Molecular Formula
C30H35NO5S
SMILES
CCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
InChI
InChI=1S/C30H35NO5S/c1-2-8-20-13-17-24(18-14-20)37(34,35)31-23-10-7-9-22(19-23)27(21-15-16-21)28-29(32)25-11-5-3-4-6-12-26(25)36-30(28)33/h7,9-10,13-14,17-19,21,27,31-32H,2-6,8,11-12,15-16H2,1H3
InChIKey
CLDRSJNLDPCRJL-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

521.2236 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.23088 174.4
[M+Na]+ 544.21282 178.0
[M-H]- 520.21632 179.5
[M+NH4]+ 539.25742 174.9
[M+K]+ 560.18676 177.0
[M+H-H2O]+ 504.22086 169.7
[M+HCOO]- 566.22180 179.2
[M+CH3COO]- 580.23745 177.0
[M+Na-2H]- 542.19827 173.4
[M]+ 521.22305 176.0
[M]- 521.22415 176.0
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.