CID 21580533

Angusticornin a

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(=C)C(CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC3=C(C=C2)OC(C=C3)(C)C)O)O
InChI
InChI=1S/C25H26O5/c1-15(2)22(28)14-19-21(27)9-7-18(24(19)29)20(26)8-5-16-6-10-23-17(13-16)11-12-25(3,4)30-23/h5-13,22,27-29H,1,14H2,2-4H3/b8-5+
InChIKey
IPBCKEVUQOQGHF-VMPITWQZSA-N
Compound name
(E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.178 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 199.1
[M+Na]+ 429.16722 205.0
[M-H]- 405.17072 203.2
[M+NH4]+ 424.21182 209.4
[M+K]+ 445.14116 200.8
[M+H-H2O]+ 389.17526 191.7
[M+HCOO]- 451.17620 210.8
[M+CH3COO]- 465.19185 222.2
[M+Na-2H]- 427.15267 197.4
[M]+ 406.17745 200.0
[M]- 406.17855 200.0
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.