CID 54711597

Schembl7409896

Structural Information

Molecular Formula
C28H35N3O5S
SMILES
CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CC(C)C)CC(C)C)O
InChI
InChI=1S/C28H35N3O5S/c1-6-23(26-24(32)15-28(13-18(2)3,14-19(4)5)36-27(26)33)21-8-7-9-22(12-21)31-37(34,35)25-11-10-20(16-29)17-30-25/h7-12,17-19,23,31-32H,6,13-15H2,1-5H3
InChIKey
QJPCHBQDKXQNOX-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[1-[4-hydroxy-2,2-bis(2-methylpropyl)-6-oxo-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

525.22974 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.23702 233.2
[M+Na]+ 548.21896 238.7
[M-H]- 524.22246 238.0
[M+NH4]+ 543.26356 236.4
[M+K]+ 564.19290 234.1
[M+H-H2O]+ 508.22700 217.6
[M+HCOO]- 570.22794 237.7
[M+CH3COO]- 584.24359 252.7
[M+Na-2H]- 546.20441 229.6
[M]+ 525.22919 231.3
[M]- 525.23029 231.3
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.