CID 5379212

Grevilline b

Structural Information

Molecular Formula

C₁₈H₁₂O₇

SMILES

C1=CC(=CC=C1C2=C(/C(=C\C3=CC(=C(C=C3)O)O)/OC(=O)C2=O)O)O

InChI

InChI=1S/C18H12O7/c19-11-4-2-10(3-5-11)15-16(22)14(25-18(24)17(15)23)8-9-1-6-12(20)13(21)7-9/h1-8,19-22H/b14-8+

InChIKey

OLZRNPOBVWGCKN-RIYZIHGNSA-N

Compound name

(6E)-6-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-4-(4-hydroxyphenyl)pyran-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 340.0583 Da
Monoisotopic Mass: 2.2
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]+	341.065576	175.1
[M+Na]+	363.047518	183.8
[M-H]-	339.051024	181.6
[M+NH4]+	358.092123	184.5
[M+K]+	379.021458	179.9
[M+H-H2O]+	323.055560	167.0
[M+HCOO]-	385.056501	191.2
[M+CH3COO]-	399.072151	203.4
[M+Na-2H]-	361.032966	175.9
[M]+	340.05775142	174.3
[M]-	340.05884858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe