CID 54691130

Chembl130184

Structural Information

Molecular Formula
C29H32N2O5S
SMILES
C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC(=CC=C5)NS(=O)(=O)C6=CC=CC=N6)O
InChI
InChI=1S/C29H32N2O5S/c32-24-17-25(22(14-18-7-8-18)15-19-9-10-19)36-29(33)28(24)27(20-11-12-20)21-4-3-5-23(16-21)31-37(34,35)26-6-1-2-13-30-26/h1-6,13,16-20,22,27,31-32H,7-12,14-15H2
InChIKey
CEJNKMWDOPFONI-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

520.2032 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.21048 202.3
[M+Na]+ 543.19242 202.2
[M-H]- 519.19592 211.8
[M+NH4]+ 538.23702 192.4
[M+K]+ 559.16636 201.9
[M+H-H2O]+ 503.20046 197.2
[M+HCOO]- 565.20140 210.4
[M+CH3COO]- 579.21705 204.0
[M+Na-2H]- 541.17787 198.9
[M]+ 520.20265 207.4
[M]- 520.20375 207.4
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.