CID 15942652

2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4h-chromen-4-one

Structural Information

Molecular Formula
C19H17NO7S
SMILES
CC1=CC2=C(C(=C1)N3CCCS3(=O)=O)OC(=C(C2=O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
InChIKey
CEXBEGBNDJVZPK-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-8-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-hydroxy-6-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

403.07257 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.07985 188.0
[M+Na]+ 426.06179 199.2
[M-H]- 402.06529 196.0
[M+NH4]+ 421.10639 199.9
[M+K]+ 442.03573 195.1
[M+H-H2O]+ 386.06983 181.7
[M+HCOO]- 448.07077 199.8
[M+CH3COO]- 462.08642 198.5
[M+Na-2H]- 424.04724 188.6
[M]+ 403.07202 193.0
[M]- 403.07312 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe