CID 5488781

Iristectorigenin b

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O
InChI
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3
InChIKey
WRZOUWHPDDOJNR-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

30
Patents

330.07394 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 171.1
[M+Na]+ 353.06316 182.0
[M-H]- 329.06666 177.4
[M+NH4]+ 348.10776 183.3
[M+K]+ 369.03710 180.1
[M+H-H2O]+ 313.07120 163.4
[M+HCOO]- 375.07214 189.9
[M+CH3COO]- 389.08779 205.3
[M+Na-2H]- 351.04861 175.5
[M]+ 330.07339 177.4
[M]- 330.07449 177.4
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