CID 54688459

263842-66-6

Structural Information

Molecular Formula
C29H35N3O6S2
SMILES
CC1=CC(=C(C=C1NS(=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/C29H35N3O6S2/c1-18-13-24(21(28(2,3)4)14-22(18)31-40(36,37)25-16-32(6)17-30-25)39-26-23(34)15-29(5,38-27(26)35)12-11-19-7-9-20(33)10-8-19/h7-10,13-14,16-17,31,33-34H,11-12,15H2,1-6H3
InChIKey
ALRYMEMGVPZKOE-UHFFFAOYSA-N
Compound name
N-[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-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.1967 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.20398 236.7
[M+Na]+ 608.18592 242.6
[M-H]- 584.18942 244.5
[M+NH4]+ 603.23052 239.0
[M+K]+ 624.15986 237.4
[M+H-H2O]+ 568.19396 229.0
[M+HCOO]- 630.19490 239.9
[M+CH3COO]- 644.21055 252.5
[M+Na-2H]- 606.17137 236.5
[M]+ 585.19615 242.8
[M]- 585.19725 242.8
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.