CID 54711528

Schembl7398797

Structural Information

Molecular Formula
C34H37FN2O5S
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)C(C)(C)C)O)CCC4=CC=C(C=C4)F
InChI
InChI=1S/C34H37FN2O5S/c1-5-18-34(19-17-23-9-13-26(35)14-10-23)21-29(38)30(32(39)42-34)31(33(2,3)4)25-7-6-8-27(20-25)37-43(40,41)28-15-11-24(22-36)12-16-28/h6-16,20,31,37-38H,5,17-19,21H2,1-4H3
InChIKey
GBUAPDRALQGUKR-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

604.2407 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.24798 258.3
[M+Na]+ 627.22992 264.8
[M-H]- 603.23342 265.2
[M+NH4]+ 622.27452 259.7
[M+K]+ 643.20386 257.7
[M+H-H2O]+ 587.23796 240.9
[M+HCOO]- 649.23890 262.7
[M+CH3COO]- 663.25455 263.9
[M+Na-2H]- 625.21537 255.5
[M]+ 604.24015 255.1
[M]- 604.24125 255.1
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.