CID 383709

Nsc672135

Structural Information

Molecular Formula
C21H20O6
SMILES
CC(CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C4=CC(=O)C(O4)(C)C
InChI
InChI=1S/C21H20O6/c1-12(15-11-18(22)21(2,3)27-15)6-8-25-20-13-4-5-19(23)26-17(13)10-16-14(20)7-9-24-16/h4-5,7,9-12H,6,8H2,1-3H3
InChIKey
VNIZVGJYFGDOPC-UHFFFAOYSA-N
Compound name
4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.12598 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 183.5
[M+Na]+ 391.11520 195.0
[M-H]- 367.11870 195.6
[M+NH4]+ 386.15980 199.9
[M+K]+ 407.08914 194.8
[M+H-H2O]+ 351.12324 178.8
[M+HCOO]- 413.12418 203.9
[M+CH3COO]- 427.13983 196.9
[M+Na-2H]- 389.10065 187.0
[M]+ 368.12543 194.8
[M]- 368.12653 194.8
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.