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: 68
References: 564
Patents: 258.0892 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe