CID 54688930

Chembl78357

Structural Information

Molecular Formula
C30H30N2O5S
SMILES
CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CN=CC=C5)O
InChI
InChI=1S/C30H30N2O5S/c1-2-21(16-20-8-4-3-5-9-20)27-18-26(33)29(30(34)37-27)28(22-13-14-22)23-10-6-11-24(17-23)32-38(35,36)25-12-7-15-31-19-25/h3-12,15,17-19,21-22,28,32-33H,2,13-14,16H2,1H3
InChIKey
AQMCGYBGJJWMDS-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]pyridine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

530.18756 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.19484 216.1
[M+Na]+ 553.17678 221.4
[M-H]- 529.18028 228.8
[M+NH4]+ 548.22138 213.1
[M+K]+ 569.15072 216.4
[M+H-H2O]+ 513.18482 205.5
[M+HCOO]- 575.18576 229.1
[M+CH3COO]- 589.20141 245.0
[M+Na-2H]- 551.16223 217.4
[M]+ 530.18701 221.3
[M]- 530.18811 221.3
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.