CID 54691228

2-quinolinesulfonamide, n-(3-(cyclopropyl (2,5-dihydro-4-hydroxy-2-oxo-5,5-dipropyl-3-furanyl)methyl)phenyl)-

Structural Information

Molecular Formula
C29H32N2O5S
SMILES
CCCC1(C(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=NC5=CC=CC=C5C=C4)O)CCC
InChI
InChI=1S/C29H32N2O5S/c1-3-16-29(17-4-2)27(32)26(28(33)36-29)25(20-12-13-20)21-9-7-10-22(18-21)31-37(34,35)24-15-14-19-8-5-6-11-23(19)30-24/h5-11,14-15,18,20,25,31-32H,3-4,12-13,16-17H2,1-2H3
InChIKey
HHIBZAOJSLWKAA-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]quinoline-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2032 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.21048 216.5
[M+Na]+ 543.19242 223.3
[M-H]- 519.19592 227.6
[M+NH4]+ 538.23702 219.3
[M+K]+ 559.16636 218.8
[M+H-H2O]+ 503.20046 209.2
[M+HCOO]- 565.20140 227.8
[M+CH3COO]- 579.21705 243.7
[M+Na-2H]- 541.17787 217.3
[M]+ 520.20265 224.5
[M]- 520.20375 224.5
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.