CID 131751617

7-beta-d-glucopyranosyloxybutylidenephthalide

Structural Information

Molecular Formula
C18H22O8
SMILES
CCC/C=C/1\C2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O1
InChI
InChI=1S/C18H22O8/c1-2-3-6-10-9-5-4-7-11(13(9)17(23)24-10)25-18-16(22)15(21)14(20)12(8-19)26-18/h4-7,12,14-16,18-22H,2-3,8H2,1H3/b10-6+
InChIKey
LNWJAAMNXBMBCE-UXBLZVDNSA-N
Compound name
(3E)-3-butylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.13147 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13875 182.7
[M+Na]+ 389.12069 188.9
[M-H]- 365.12419 186.4
[M+NH4]+ 384.16529 192.9
[M+K]+ 405.09463 187.0
[M+H-H2O]+ 349.12873 177.1
[M+HCOO]- 411.12967 194.1
[M+CH3COO]- 425.14532 209.0
[M+Na-2H]- 387.10614 181.4
[M]+ 366.13092 184.2
[M]- 366.13202 184.2
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.