CID 54688919

Bdbm1178

Structural Information

Molecular Formula
C29H31N3O5S
SMILES
CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CN(C=N5)C)O
InChI
InChI=1S/C29H31N3O5S/c1-3-20(14-19-8-5-4-6-9-19)25-16-24(33)28(29(34)37-25)27(21-12-13-21)22-10-7-11-23(15-22)31-38(35,36)26-17-32(2)18-30-26/h4-11,15-18,20-21,27,31,33H,3,12-14H2,1-2H3
InChIKey
AJPKIPJBVMYDNN-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

533.1984 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.20568 218.8
[M+Na]+ 556.18762 225.3
[M-H]- 532.19112 231.4
[M+NH4]+ 551.23222 216.6
[M+K]+ 572.16156 219.7
[M+H-H2O]+ 516.19566 209.8
[M+HCOO]- 578.19660 231.5
[M+CH3COO]- 592.21225 245.6
[M+Na-2H]- 554.17307 217.1
[M]+ 533.19785 225.7
[M]- 533.19895 225.7
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.