CID 14237658

Angustone c

Structural Information

Molecular Formula
C25H24O6
SMILES
CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
InChI
InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3
InChIKey
BUYJDESZDWGXRM-UHFFFAOYSA-N
Compound name
7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

420.1573 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16458 202.7
[M+Na]+ 443.14652 212.7
[M-H]- 419.15002 209.8
[M+NH4]+ 438.19112 212.9
[M+K]+ 459.12046 209.8
[M+H-H2O]+ 403.15456 194.1
[M+HCOO]- 465.15550 214.7
[M+CH3COO]- 479.17115 226.3
[M+Na-2H]- 441.13197 204.6
[M]+ 420.15675 207.6
[M]- 420.15785 207.6
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