CID 54691131

Chembl128629

Structural Information

Molecular Formula
C28H33N3O5S
SMILES
CN1C=CN=C1S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C=C(OC4=O)C(CC5CC5)CC6CC6)O
InChI
InChI=1S/C28H33N3O5S/c1-31-12-11-29-28(31)37(34,35)30-22-4-2-3-20(15-22)25(19-9-10-19)26-23(32)16-24(36-27(26)33)21(13-17-5-6-17)14-18-7-8-18/h2-4,11-12,15-19,21,25,30,32H,5-10,13-14H2,1H3
InChIKey
XDASXYHIYMOGQE-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

523.2141 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.22138 206.1
[M+Na]+ 546.20332 206.9
[M-H]- 522.20682 215.3
[M+NH4]+ 541.24792 196.7
[M+K]+ 562.17726 205.0
[M+H-H2O]+ 506.21136 202.3
[M+HCOO]- 568.21230 213.5
[M+CH3COO]- 582.22795 207.8
[M+Na-2H]- 544.18877 200.4
[M]+ 523.21355 212.3
[M]- 523.21465 212.3
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.