CID 131751335

3-(1,1-dimethylallyl)scopoletin 7-glucoside

Structural Information

Molecular Formula
C21H26O9
SMILES
CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC3C(C(C(C(O3)CO)O)O)O)OC
InChI
InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3
InChIKey
USJIZVPRNYRDEY-UHFFFAOYSA-N
Compound name
6-methoxy-3-(2-methylbut-3-en-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.15768 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16496 197.4
[M+Na]+ 445.14690 204.0
[M-H]- 421.15040 201.5
[M+NH4]+ 440.19150 203.6
[M+K]+ 461.12084 203.8
[M+H-H2O]+ 405.15494 189.9
[M+HCOO]- 467.15588 206.8
[M+CH3COO]- 481.17153 223.4
[M+Na-2H]- 443.13235 198.6
[M]+ 422.15713 202.0
[M]- 422.15823 202.0
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.