CID 54688473

263842-86-0

Structural Information

Molecular Formula
C31H38N2O7S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)C2=CN(C=N2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C31H38N2O7S2/c1-19(2)31(13-12-21-8-10-22(34)11-9-21)16-24(35)28(29(36)39-31)41-26-14-20(3)25(15-23(26)30(4,5)6)40-42(37,38)27-17-33(7)18-32-27/h8-11,14-15,17-19,34-35H,12-13,16H2,1-7H3
InChIKey
SHKHHLDLQSOUTB-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.21204 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.21932 241.6
[M+Na]+ 637.20126 246.7
[M-H]- 613.20476 249.3
[M+NH4]+ 632.24586 242.9
[M+K]+ 653.17520 242.9
[M+H-H2O]+ 597.20930 234.2
[M+HCOO]- 659.21024 242.6
[M+CH3COO]- 673.22589 255.7
[M+Na-2H]- 635.18671 239.5
[M]+ 614.21149 249.9
[M]- 614.21259 249.9
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.