CID 54688478

207735-98-6

Structural Information

Molecular Formula
C29H34N2O7S2
SMILES
CC1=CC(=C(C=C1OS(=O)(=O)C2=CN(C=N2)C)C(C)(C)C)SC3=C(CC(OC3=O)(C)CCC4=CC=C(C=C4)O)O
InChI
InChI=1S/C29H34N2O7S2/c1-18-13-24(21(28(2,3)4)14-23(18)38-40(35,36)25-16-31(6)17-30-25)39-26-22(33)15-29(5,37-27(26)34)12-11-19-7-9-20(32)10-8-19/h7-10,13-14,16-17,32-33H,11-12,15H2,1-6H3
InChIKey
NCBJAFKTDBKUBB-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

586.1807 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.18798 236.1
[M+Na]+ 609.16992 242.6
[M-H]- 585.17342 244.1
[M+NH4]+ 604.21452 238.6
[M+K]+ 625.14386 238.3
[M+H-H2O]+ 569.17796 228.6
[M+HCOO]- 631.17890 238.7
[M+CH3COO]- 645.19455 249.4
[M+Na-2H]- 607.15537 235.2
[M]+ 586.18015 244.2
[M]- 586.18125 244.2
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.