CID 54688483

263842-94-0

Structural Information

Molecular Formula
C31H38N2O7S2
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=C(C=C(C(=C2)C)OS(=O)(=O)C3=CN(C=N3)C)C(C)(C)C)O)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C31H38N2O7S2/c1-7-13-31(14-12-21-8-10-22(34)11-9-21)17-24(35)28(29(36)39-31)41-26-15-20(2)25(16-23(26)30(3,4)5)40-42(37,38)27-18-33(6)19-32-27/h8-11,15-16,18-19,34-35H,7,12-14,17H2,1-6H3
InChIKey
OGPWQHKKKUPGPW-UHFFFAOYSA-N
Compound name
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propyl-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

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.21932 243.4
[M+Na]+ 637.20126 248.9
[M-H]- 613.20476 251.0
[M+NH4]+ 632.24586 244.8
[M+K]+ 653.17520 244.4
[M+H-H2O]+ 597.20930 235.6
[M+HCOO]- 659.21024 245.4
[M+CH3COO]- 673.22589 254.8
[M+Na-2H]- 635.18671 241.9
[M]+ 614.21149 252.1
[M]- 614.21259 252.1
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.