CID 21591148

Isoangustone a

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3
InChIKey
QNLGNISMYMFVHP-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

30
Patents

422.17294 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.0
[M+Na]+ 445.16216 211.0
[M-H]- 421.16566 206.9
[M+NH4]+ 440.20676 210.8
[M+K]+ 461.13610 206.2
[M+H-H2O]+ 405.17020 195.1
[M+HCOO]- 467.17114 215.6
[M+CH3COO]- 481.18679 225.5
[M+Na-2H]- 443.14761 199.5
[M]+ 422.17239 206.3
[M]- 422.17349 206.3
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

patents stripe