CID 54711507

5-cyano-n-[3-[1-(4-hydroxy-6-oxo-2,2-diphenethyl-3h-pyran-5-yl)-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide

Structural Information

Molecular Formula
C38H39N3O5S
SMILES
CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC5=CC=CC=C5)O
InChI
InChI=1S/C38H39N3O5S/c1-37(2,3)35(30-15-10-16-31(23-30)41-47(44,45)33-18-17-29(25-39)26-40-33)34-32(42)24-38(46-36(34)43,21-19-27-11-6-4-7-12-27)22-20-28-13-8-5-9-14-28/h4-18,23,26,35,41-42H,19-22,24H2,1-3H3
InChIKey
JUVYDGRKDAIDJB-UHFFFAOYSA-N
Compound name
5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

649.26105 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.26833 270.9
[M+Na]+ 672.25027 275.9
[M-H]- 648.25377 278.8
[M+NH4]+ 667.29487 268.1
[M+K]+ 688.22421 267.7
[M+H-H2O]+ 632.25831 251.6
[M+HCOO]- 694.25925 274.4
[M+CH3COO]- 708.27490 269.1
[M+Na-2H]- 670.23572 269.2
[M]+ 649.26050 266.5
[M]- 649.26160 266.5
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

patents stripe