CID 134159984

3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2h-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid

Structural Information

Molecular Formula
C21H24O11
SMILES
CC(C)(C1C(O1)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H24O11/c1-21(2,32-20-15(25)13(23)14(24)17(31-20)19(26)27)18-16(30-18)9-6-8-4-5-12(22)29-10(8)7-11(9)28-3/h4-7,13-18,20,23-25H,1-3H3,(H,26,27)
InChIKey
UNDLLXUOCRCTFC-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[2-[3-(7-methoxy-2-oxochromen-6-yl)oxiran-2-yl]propan-2-yloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.13187 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13915 195.2
[M+Na]+ 475.12109 202.8
[M-H]- 451.12459 203.7
[M+NH4]+ 470.16569 194.3
[M+K]+ 491.09503 204.2
[M+H-H2O]+ 435.12913 187.9
[M+HCOO]- 497.13007 203.0
[M+CH3COO]- 511.14572 230.3
[M+Na-2H]- 473.10654 197.4
[M]+ 452.13132 204.6
[M]- 452.13242 204.6
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.