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]+ 459.14971 201.2
[M+Na]+ 481.13165 204.6
[M-H]- 457.13515 206.1
[M+NH4]+ 476.17625 204.3
[M+K]+ 497.10559 206.6
[M+H-H2O]+ 441.13969 194.9
[M+HCOO]- 503.14063 204.9
[M+CH3COO]- 517.15628 226.7
[M+Na-2H]- 479.11710 197.7
[M]+ 458.14188 202.1
[M]- 458.14298 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.