CID 54691127

Chembl131821

Structural Information

Molecular Formula
C31H33FO5S
SMILES
C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC(=C5)CS(=O)(=O)C6=CC=C(C=C6)F)O
InChI
InChI=1S/C31H33FO5S/c32-25-10-12-26(13-11-25)38(35,36)18-21-2-1-3-23(16-21)29(22-8-9-22)30-27(33)17-28(37-31(30)34)24(14-19-4-5-19)15-20-6-7-20/h1-3,10-13,16-17,19-20,22,24,29,33H,4-9,14-15,18H2
InChIKey
WYOZCRBEGUDHNS-UHFFFAOYSA-N
Compound name
3-[cyclopropyl-[3-[(4-fluorophenyl)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

536.20325 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.21053 196.0
[M+Na]+ 559.19247 196.1
[M-H]- 535.19597 205.5
[M+NH4]+ 554.23707 186.8
[M+K]+ 575.16641 196.6
[M+H-H2O]+ 519.20051 190.1
[M+HCOO]- 581.20145 202.9
[M+CH3COO]- 595.21710 247.8
[M+Na-2H]- 557.17792 191.3
[M]+ 536.20270 201.4
[M]- 536.20380 201.4
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.