CID 73981794

7-hydroxy-2-methyl-4-oxo-4h-1-benzopyran-5-carboxylic acid 7-glucoside

Structural Information

Molecular Formula
C17H18O10
SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
InChI
InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24)
InChIKey
YXPDWQIPHUQHKB-UHFFFAOYSA-N
Compound name
2-methyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.09 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.097276 182.2
[M+Na]+ 405.079218 189.3
[M-H]- 381.082724 185.5
[M+NH4]+ 400.123823 189.0
[M+K]+ 421.053158 189.7
[M+H-H2O]+ 365.087260 174.7
[M+HCOO]- 427.088201 192.2
[M+CH3COO]- 441.103851 213.0
[M+Na-2H]- 403.064666 182.6
[M]+ 382.08945142 185.1
[M]- 382.09054858 185.1
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.