CID 74977392

Coumestrin

Structural Information

Molecular Formula
C21H18O10
SMILES
C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2
InChIKey
JSKGNHCHUPJTOQ-UHFFFAOYSA-N
Compound name
9-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

26
Patents

430.09 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09728 192.8
[M+Na]+ 453.07922 203.0
[M-H]- 429.08272 200.0
[M+NH4]+ 448.12382 200.4
[M+K]+ 469.05316 203.2
[M+H-H2O]+ 413.08726 185.9
[M+HCOO]- 475.08820 203.8
[M+CH3COO]- 489.10385 202.5
[M+Na-2H]- 451.06467 196.9
[M]+ 430.08945 200.6
[M]- 430.09055 200.6
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

patents stripe