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]+ 383.09728 182.2
[M+Na]+ 405.07922 189.3
[M-H]- 381.08272 185.5
[M+NH4]+ 400.12382 189.0
[M+K]+ 421.05316 189.7
[M+H-H2O]+ 365.08726 174.7
[M+HCOO]- 427.08820 192.2
[M+CH3COO]- 441.10385 213.0
[M+Na-2H]- 403.06467 182.6
[M]+ 382.08945 185.1
[M]- 382.09055 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.