CID 3039514

50708-91-3

Structural Information

Molecular Formula
C31H47NO3S
SMILES
CCCCCC(C)C(C)C1=CC2=C(C3=C(C(O2)(C)C)SCC3)C(=C1)OC(=O)CCCN4CCCCC4
InChI
InChI=1S/C31H47NO3S/c1-6-7-9-13-22(2)23(3)24-20-26(34-28(33)14-12-18-32-16-10-8-11-17-32)29-25-15-19-36-30(25)31(4,5)35-27(29)21-24/h20-23H,6-19H2,1-5H3
InChIKey
CEWVFZWVXADRCT-UHFFFAOYSA-N
Compound name
[4,4-dimethyl-7-(3-methyloctan-2-yl)-1,2-dihydrothieno[2,3-c]chromen-9-yl] 4-piperidin-1-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

513.32764 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.33492 228.9
[M+Na]+ 536.31686 237.0
[M+NH4]+ 531.36146 237.0
[M+K]+ 552.29080 227.5
[M-H]- 512.32036 233.0
[M+Na-2H]- 534.30231 230.0
[M]+ 513.32709 231.7
[M]- 513.32819 231.7
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

patents stripe