CID 54691094

Schembl7403648

Structural Information

Molecular Formula
C28H33N3O5S
SMILES
CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4CCCCCCC4OC3=O)O
InChI
InChI=1S/C28H33N3O5S/c1-28(2,3)25(24-26(32)21-11-6-4-5-7-12-22(21)36-27(24)33)19-9-8-10-20(15-19)31-37(34,35)23-14-13-18(16-29)17-30-23/h8-10,13-15,17,21-22,25,31-32H,4-7,11-12H2,1-3H3
InChIKey
LANHGCJNQJRTIO-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[1-(4-hydroxy-2-oxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

523.2141 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.22138 192.7
[M+Na]+ 546.20332 196.6
[M-H]- 522.20682 195.0
[M+NH4]+ 541.24792 194.0
[M+K]+ 562.17726 194.6
[M+H-H2O]+ 506.21136 184.9
[M+HCOO]- 568.21230 193.6
[M+CH3COO]- 582.22795 251.2
[M+Na-2H]- 544.18877 190.0
[M]+ 523.21355 189.7
[M]- 523.21465 189.7
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.