CID 44257429

Medicocarpin

Structural Information

Molecular Formula
C22H24O9
SMILES
COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(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
InChIKey
PVEMGMOWXQUWRD-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[(9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
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]+ 433.149306 195.7
[M+Na]+ 455.131248 201.5
[M-H]- 431.134754 201.9
[M+NH4]+ 450.175853 203.5
[M+K]+ 471.105188 201.8
[M+H-H2O]+ 415.139290 189.1
[M+HCOO]- 477.140231 202.1
[M+CH3COO]- 491.155881 203.6
[M+Na-2H]- 453.116696 196.9
[M]+ 432.14148142 198.8
[M]- 432.14257858 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.