CID 54688914

N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl)-2h-pyran-3-yl]methyl}phenyl)-1-methyl-1h-imidazole-4-sulfonamide

Structural Information

Molecular Formula
C27H27N3O5S
SMILES
CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C=C(OC4=O)CCC5=CC=CC=C5)O
InChI
InChI=1S/C27H27N3O5S/c1-30-16-24(28-17-30)36(33,34)29-21-9-5-8-20(14-21)25(19-11-12-19)26-23(31)15-22(35-27(26)32)13-10-18-6-3-2-4-7-18/h2-9,14-17,19,25,29,31H,10-13H2,1H3
InChIKey
OKNWBOKCZOFVKS-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.16714 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.17442 212.9
[M+Na]+ 528.15636 220.9
[M-H]- 504.15986 225.9
[M+NH4]+ 523.20096 212.0
[M+K]+ 544.13030 214.9
[M+H-H2O]+ 488.16440 204.0
[M+HCOO]- 550.16534 227.2
[M+CH3COO]- 564.18099 220.4
[M+Na-2H]- 526.14181 212.8
[M]+ 505.16659 219.7
[M]- 505.16769 219.7
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.