CID 54691129

Chembl340638

Structural Information

Molecular Formula
C29H34N2O5S
SMILES
CN1C=CN=C1S(=O)(=O)CC2=CC(=CC=C2)C(C3CC3)C4=C(C=C(OC4=O)C(CC5CC5)CC6CC6)O
InChI
InChI=1S/C29H34N2O5S/c1-31-12-11-30-29(31)37(34,35)17-20-3-2-4-22(15-20)26(21-9-10-21)27-24(32)16-25(36-28(27)33)23(13-18-5-6-18)14-19-7-8-19/h2-4,11-12,15-16,18-19,21,23,26,32H,5-10,13-14,17H2,1H3
InChIKey
GHMJSCWBXPMWLF-UHFFFAOYSA-N
Compound name
3-[cyclopropyl-[3-[(1-methylimidazol-2-yl)sulfonylmethyl]phenyl]methyl]-6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2189 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.22618 208.3
[M+Na]+ 545.20812 209.3
[M-H]- 521.21162 217.4
[M+NH4]+ 540.25272 199.1
[M+K]+ 561.18206 207.8
[M+H-H2O]+ 505.21616 204.0
[M+HCOO]- 567.21710 214.7
[M+CH3COO]- 581.23275 210.0
[M+Na-2H]- 543.19357 201.4
[M]+ 522.21835 214.9
[M]- 522.21945 214.9
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.