CID 91476522

Rhamnalpinogenin

Structural Information

Molecular Formula

C₁₇H₁₂O₇

SMILES

CC1=C2C(=CC(=C1C(=O)O)OC)C(=O)C3=C(C2=O)C(=CC(=C3)O)O

InChI

InChI=1S/C17H12O7/c1-6-12-9(5-11(24-2)13(6)17(22)23)15(20)8-3-7(18)4-10(19)14(8)16(12)21/h3-5,18-19H,1-2H3,(H,22,23)

InChIKey

QEHCRDXGPIFLOF-UHFFFAOYSA-N

Compound name

6,8-dihydroxy-3-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 328.0583 Da
Monoisotopic Mass: 2.6
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]+	329.065576	167.3
[M+Na]+	351.047518	178.1
[M-H]-	327.051024	170.2
[M+NH4]+	346.092123	182.0
[M+K]+	367.021458	174.9
[M+H-H2O]+	311.055560	161.3
[M+HCOO]-	373.056501	183.1
[M+CH3COO]-	387.072151	208.3
[M+Na-2H]-	349.032966	169.4
[M]+	328.05775142	171.3
[M]-	328.05884858	171.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.