CID 54691128

Chembl127219

Structural Information

Molecular Formula
C30H33NO5S
SMILES
C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC(=C5)CS(=O)(=O)C6=CC=CC=N6)O
InChI
InChI=1S/C30H33NO5S/c32-25-17-26(24(14-19-7-8-19)15-20-9-10-20)36-30(33)29(25)28(22-11-12-22)23-5-3-4-21(16-23)18-37(34,35)27-6-1-2-13-31-27/h1-6,13,16-17,19-20,22,24,28,32H,7-12,14-15,18H2
InChIKey
MWANDAGWERLKMR-UHFFFAOYSA-N
Compound name
3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)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

519.20795 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.21523 204.5
[M+Na]+ 542.19717 204.6
[M-H]- 518.20067 213.9
[M+NH4]+ 537.24177 194.8
[M+K]+ 558.17111 204.7
[M+H-H2O]+ 502.20521 198.9
[M+HCOO]- 564.20615 211.6
[M+CH3COO]- 578.22180 206.1
[M+Na-2H]- 540.18262 199.9
[M]+ 519.20740 210.0
[M]- 519.20850 210.0
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.