CID 54688898

Chembl117638

Structural Information

Molecular Formula
C30H35N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CN(C=N4)C)O)CCC5=CC=CC=C5
InChI
InChI=1S/C30H35N3O5S/c1-3-15-30(16-14-21-8-5-4-6-9-21)18-25(34)28(29(35)38-30)27(22-12-13-22)23-10-7-11-24(17-23)32-39(36,37)26-19-33(2)20-31-26/h4-11,17,19-20,22,27,32,34H,3,12-16,18H2,1-2H3
InChIKey
WMHCXVBLTNOAJN-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

549.22974 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.23702 223.4
[M+Na]+ 572.21896 228.8
[M-H]- 548.22246 235.1
[M+NH4]+ 567.26356 222.5
[M+K]+ 588.19290 224.1
[M+H-H2O]+ 532.22700 214.9
[M+HCOO]- 594.22794 233.8
[M+CH3COO]- 608.24359 247.6
[M+Na-2H]- 570.20441 222.2
[M]+ 549.22919 229.3
[M]- 549.23029 229.3
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.