CID 1040837

7,11,12-triacetoxycoumestan

Structural Information

Molecular Formula
C21H14O9
SMILES
CC(=O)OC1=CC2=C(C=C1)C3=C(C4=CC(=C(C=C4O3)OC(=O)C)OC(=O)C)C(=O)O2
InChI
InChI=1S/C21H14O9/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19/h4-8H,1-3H3
InChIKey
XZTLRBKHOHDMTG-UHFFFAOYSA-N
Compound name
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.06378 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.07106 188.1
[M+Na]+ 433.05300 200.0
[M-H]- 409.05650 197.9
[M+NH4]+ 428.09760 201.0
[M+K]+ 449.02694 201.3
[M+H-H2O]+ 393.06104 181.2
[M+HCOO]- 455.06198 208.3
[M+CH3COO]- 469.07763 225.3
[M+Na-2H]- 431.03845 192.8
[M]+ 410.06323 203.3
[M]- 410.06433 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.