CID 5464170

Irigenin

Structural Information

Molecular Formula
C18H16O8
SMILES
COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
InChI
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
InChIKey
TUGWPJJTQNLKCL-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

685
Patents

360.0845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09178 178.4
[M+Na]+ 383.07372 189.3
[M-H]- 359.07722 184.7
[M+NH4]+ 378.11832 189.4
[M+K]+ 399.04766 188.2
[M+H-H2O]+ 343.08176 170.2
[M+HCOO]- 405.08270 196.9
[M+CH3COO]- 419.09835 212.2
[M+Na-2H]- 381.05917 181.7
[M]+ 360.08395 186.8
[M]- 360.08505 186.8
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