CID 23724664

Medicarpin 3-o-glucoside

Structural Information

Molecular Formula
C22H24O9
SMILES
COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1
InChIKey
PVEMGMOWXQUWRD-NJAOXFEXSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

5
Patents

432.14203 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14931 195.7
[M+Na]+ 455.13125 201.5
[M-H]- 431.13475 201.9
[M+NH4]+ 450.17585 203.5
[M+K]+ 471.10519 201.8
[M+H-H2O]+ 415.13929 189.1
[M+HCOO]- 477.14023 202.1
[M+CH3COO]- 491.15588 203.6
[M+Na-2H]- 453.11670 196.9
[M]+ 432.14148 198.8
[M]- 432.14258 198.8
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.