CID 13964266

Mirificoumestan

Structural Information

Molecular Formula
C21H18O6
SMILES
CC(=CCC1=C(C(=CC2=C1C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O)OC)C
InChI
InChI=1S/C21H18O6/c1-10(2)4-6-13-17-16(9-14(23)19(13)25-3)26-20-12-7-5-11(22)8-15(12)27-21(24)18(17)20/h4-5,7-9,22-23H,6H2,1-3H3
InChIKey
DLPHHYMGBGKBCN-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-8-methoxy-7-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

366.11035 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11763 184.3
[M+Na]+ 389.09957 197.3
[M-H]- 365.10307 191.7
[M+NH4]+ 384.14417 198.7
[M+K]+ 405.07351 194.5
[M+H-H2O]+ 349.10761 178.1
[M+HCOO]- 411.10855 202.8
[M+CH3COO]- 425.12420 196.7
[M+Na-2H]- 387.08502 188.9
[M]+ 366.10980 195.1
[M]- 366.11090 195.1
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

patents stripe