CID 22297293

7-hydroxy-4-methylphthalide o-[arabinosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C20H26O12
SMILES
CC1=C2COC(=O)C2=C(C=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
InChI
InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3
InChIKey
QSTWATBAAMDBSL-UHFFFAOYSA-N
Compound name
4-methyl-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.14243 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.149706 201.2
[M+Na]+ 481.131648 204.6
[M-H]- 457.135154 206.1
[M+NH4]+ 476.176253 204.3
[M+K]+ 497.105588 206.6
[M+H-H2O]+ 441.139690 194.9
[M+HCOO]- 503.140631 204.9
[M+CH3COO]- 517.156281 226.7
[M+Na-2H]- 479.117096 197.7
[M]+ 458.14188142 202.1
[M]- 458.14297858 202.1
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.