CID 54708190

5-amino-n-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxo-pyran-2-yl]butyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C30H31N3O5S
SMILES
CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)N)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C30H31N3O5S/c1-2-20(15-19-7-6-10-24(16-19)33-39(36,37)27-14-13-23(31)18-32-27)26-17-25(34)29(30(35)38-26)28(22-11-12-22)21-8-4-3-5-9-21/h3-10,13-14,16-18,20,22,28,33-34H,2,11-12,15,31H2,1H3
InChIKey
GVDFJISDRXUPEO-UHFFFAOYSA-N
Compound name
5-amino-N-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.1984 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.20568 218.0
[M+Na]+ 568.18762 223.1
[M-H]- 544.19112 230.4
[M+NH4]+ 563.23222 214.1
[M+K]+ 584.16156 217.7
[M+H-H2O]+ 528.19566 207.7
[M+HCOO]- 590.19660 231.2
[M+CH3COO]- 604.21225 251.0
[M+Na-2H]- 566.17307 219.0
[M]+ 545.19785 222.4
[M]- 545.19895 222.4
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.