CID 10765955

Maesopsin 6-glucoside

Structural Information

Molecular Formula
C21H22O11
SMILES
C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-11-5-12(24)15-13(6-11)32-21(29,19(15)28)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m1/s1
InChIKey
MWYRZWOULAZZHR-CTAUWVKESA-N
Compound name
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.1162 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.123476 198.8
[M+Na]+ 473.105418 204.6
[M-H]- 449.108924 202.8
[M+NH4]+ 468.150023 205.0
[M+K]+ 489.079358 204.3
[M+H-H2O]+ 433.113460 192.7
[M+HCOO]- 495.114401 205.8
[M+CH3COO]- 509.130051 221.0
[M+Na-2H]- 471.090866 198.2
[M]+ 450.11565142 200.4
[M]- 450.11674858 200.4
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.