CID 54688467

263842-76-8

Structural Information

Molecular Formula
C32H38N2O5S2
SMILES
CC1=CC(=C(C=C1NS(=O)(=O)C2=CN=CC=C2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O
InChI
InChI=1S/C32H38N2O5S2/c1-21(2)32(15-14-23-11-8-7-9-12-23)19-27(35)29(30(36)39-32)40-28-17-22(3)26(18-25(28)31(4,5)6)34-41(37,38)24-13-10-16-33-20-24/h7-13,16-18,20-21,34-35H,14-15,19H2,1-6H3
InChIKey
JOYDDPNWDBXINF-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]pyridine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.2222 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.22948 239.5
[M+Na]+ 617.21142 243.0
[M-H]- 593.21492 247.9
[M+NH4]+ 612.25602 240.8
[M+K]+ 633.18536 237.7
[M+H-H2O]+ 577.21946 229.2
[M+HCOO]- 639.22040 242.4
[M+CH3COO]- 653.23605 256.5
[M+Na-2H]- 615.19687 240.5
[M]+ 594.22165 243.8
[M]- 594.22275 243.8
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.