CID 54685791

Chembl275888

Structural Information

Molecular Formula
C30H30N2O5S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)[C@@H](C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC6=C5N=CC=C6)O
InChI
InChI=1S/C30H30N2O5S/c33-29-23-12-3-1-2-4-13-24(23)37-30(34)27(29)26(19-15-16-19)21-9-5-11-22(18-21)32-38(35,36)25-14-6-8-20-10-7-17-31-28(20)25/h5-11,14,17-19,26,32-33H,1-4,12-13,15-16H2/t26-/m0/s1
InChIKey
PYQPTQJYKNBKLL-SANMLTNESA-N
Compound name
N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]quinoline-8-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

530.18756 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.19484 177.2
[M+Na]+ 553.17678 181.2
[M-H]- 529.18028 182.0
[M+NH4]+ 548.22138 177.1
[M+K]+ 569.15072 179.9
[M+H-H2O]+ 513.18482 172.2
[M+HCOO]- 575.18576 181.2
[M+CH3COO]- 589.20141 179.4
[M+Na-2H]- 551.16223 177.2
[M]+ 530.18701 178.2
[M]- 530.18811 178.2
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.