CID 54688120

4-{[(3-{2-[3-(cyclopropylphenylmethyl)-4-hydroxy-2-oxopyran-6-yl]butyl}phenyl)amino]sulfonyl}benzenecarbonitrile

Structural Information

Molecular Formula
C32H30N2O5S
SMILES
CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C32H30N2O5S/c1-2-23(17-22-7-6-10-26(18-22)34-40(37,38)27-15-11-21(20-33)12-16-27)29-19-28(35)31(32(36)39-29)30(25-13-14-25)24-8-4-3-5-9-24/h3-12,15-16,18-19,23,25,30,34-35H,2,13-14,17H2,1H3
InChIKey
SGFXGLKOPJQOOZ-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.18756 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.19484 232.1
[M+Na]+ 577.17678 244.1
[M-H]- 553.18028 244.4
[M+NH4]+ 572.22138 231.1
[M+K]+ 593.15072 234.4
[M+H-H2O]+ 537.18482 218.7
[M+HCOO]- 599.18576 243.7
[M+CH3COO]- 613.20141 254.9
[M+Na-2H]- 575.16223 231.8
[M]+ 554.18701 233.5
[M]- 554.18811 233.5
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.