CID 5318650

Isorhapontigenin

Structural Information

Molecular Formula
C15H14O4
SMILES
COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O
InChI
InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
InChIKey
ANNNBEZJTNCXHY-NSCUHMNNSA-N
Compound name
5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

70
References

558
Patents

258.0892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 156.7
[M+Na]+ 281.07842 165.3
[M-H]- 257.08192 160.3
[M+NH4]+ 276.12302 172.0
[M+K]+ 297.05236 160.5
[M+H-H2O]+ 241.08646 150.1
[M+HCOO]- 303.08740 177.2
[M+CH3COO]- 317.10305 189.2
[M+Na-2H]- 279.06387 160.0
[M]+ 258.08865 157.1
[M]- 258.08975 157.1
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