CID 54713188

[5-tert-butyl-4-[[4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-6-oxo-2-phenethyl-3h-pyran-5-yl]sulfanyl]-2-methyl-phenyl] 4-methylpiperazine-1-sulfonate

Structural Information

Molecular Formula
C37H46N2O8S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)N2CCN(CC2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=C(C=C5)OCCO)O
InChI
InChI=1S/C37H46N2O8S2/c1-26-23-33(30(36(2,3)4)24-32(26)47-49(43,44)39-19-17-38(5)18-20-39)48-34-31(41)25-37(46-35(34)42,16-15-27-9-7-6-8-10-27)28-11-13-29(14-12-28)45-22-21-40/h6-14,23-24,40-41H,15-22,25H2,1-5H3
InChIKey
AYZSSQYOPNCYMO-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-6-oxo-2-(2-phenylethyl)-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-methylpiperazine-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.26953 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.27681 262.0
[M+Na]+ 733.25875 262.3
[M-H]- 709.26225 269.4
[M+NH4]+ 728.30335 256.0
[M+K]+ 749.23269 258.6
[M+H-H2O]+ 693.26679 250.0
[M+HCOO]- 755.26773 258.4
[M+CH3COO]- 769.28338 271.5
[M+Na-2H]- 731.24420 261.6
[M]+ 710.26898 265.8
[M]- 710.27008 265.8
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.