CID 54688458

(+/-)-3-(2-(tert-butyl)-5-methyl-4-{[(2-(2-thienyl)phenyl)sulfonyl]amino}phenylthio)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-5,6-dihydropyran-2-one

Structural Information

Molecular Formula
C35H37NO6S3
SMILES
CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(C=C2)C3=CC=CS3)C(C)(C)C)SC4=C(CC(OC4=O)(C)CCC5=CC=C(C=C5)O)O
InChI
InChI=1S/C35H37NO6S3/c1-22-19-31(44-32-29(38)21-35(5,42-33(32)39)17-16-23-8-12-25(37)13-9-23)27(34(2,3)4)20-28(22)36-45(40,41)26-14-10-24(11-15-26)30-7-6-18-43-30/h6-15,18-20,36-38H,16-17,21H2,1-5H3
InChIKey
DQGIRMLONHOXJF-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-thiophen-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.1783 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.18558 251.5
[M+Na]+ 686.16752 255.8
[M-H]- 662.17102 262.0
[M+NH4]+ 681.21212 252.8
[M+K]+ 702.14146 249.0
[M+H-H2O]+ 646.17556 243.9
[M+HCOO]- 708.17650 252.0
[M+CH3COO]- 722.19215 262.9
[M+Na-2H]- 684.15297 253.1
[M]+ 663.17775 255.6
[M]- 663.17885 255.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.