CID 54688062

Chembl324994

Structural Information

Molecular Formula
C27H31N3O5S
SMILES
CCCC1(CC(=C(C(=O)O1)CC2=CC(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O)CCC4=CC=CC=C4
InChI
InChI=1S/C27H31N3O5S/c1-3-13-27(14-12-20-8-5-4-6-9-20)17-24(31)23(26(32)35-27)16-21-10-7-11-22(15-21)29-36(33,34)25-18-30(2)19-28-25/h4-11,15,18-19,29,31H,3,12-14,16-17H2,1-2H3
InChIKey
WURYNVFQFQLZJX-UHFFFAOYSA-N
Compound name
N-[3-[[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

0
Patents

509.19846 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.20574 222.1
[M+Na]+ 532.18768 228.0
[M-H]- 508.19118 231.5
[M+NH4]+ 527.23228 227.2
[M+K]+ 548.16162 222.8
[M+H-H2O]+ 492.19572 212.0
[M+HCOO]- 554.19666 233.8
[M+CH3COO]- 568.21231 239.2
[M+Na-2H]- 530.17313 222.1
[M]+ 509.19791 226.4
[M]- 509.19901 226.4
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.