CID 54688453

263842-56-4

Structural Information

Molecular Formula
C32H38N2O6S2
SMILES
CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=CC=N2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C32H38N2O6S2/c1-20(2)32(15-14-22-10-12-23(35)13-11-22)19-26(36)29(30(37)40-32)41-27-17-21(3)25(18-24(27)31(4,5)6)34-42(38,39)28-9-7-8-16-33-28/h7-13,16-18,20,34-36H,14-15,19H2,1-6H3
InChIKey
ZQXIMNNUDWAXQU-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]pyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.2171 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.22438 241.3
[M+Na]+ 633.20632 244.5
[M-H]- 609.20982 248.6
[M+NH4]+ 628.25092 241.3
[M+K]+ 649.18026 239.6
[M+H-H2O]+ 593.21436 231.5
[M+HCOO]- 655.21530 242.8
[M+CH3COO]- 669.23095 258.2
[M+Na-2H]- 631.19177 242.3
[M]+ 610.21655 245.7
[M]- 610.21765 245.7
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.