CID 54691017

Chembl16265

Structural Information

Molecular Formula
C30H35NO5S
SMILES
CC(C)N(C1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C30H35NO5S/c1-20(2)31(37(34,35)24-13-6-5-7-14-24)23-12-10-11-22(19-23)27(21-17-18-21)28-29(32)25-15-8-3-4-9-16-26(25)36-30(28)33/h5-7,10-14,19-21,27,32H,3-4,8-9,15-18H2,1-2H3
InChIKey
NXKGMNJCAIWYJW-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-propan-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.2236 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.23088 175.2
[M+Na]+ 544.21282 178.3
[M-H]- 520.21632 180.7
[M+NH4]+ 539.25742 175.7
[M+K]+ 560.18676 178.1
[M+H-H2O]+ 504.22086 170.5
[M+HCOO]- 566.22180 179.7
[M+CH3COO]- 580.23745 177.7
[M+Na-2H]- 542.19827 173.7
[M]+ 521.22305 176.8
[M]- 521.22415 176.8
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.