CID 5494826

Grandisine i

Structural Information

Molecular Formula

C₁₆H₁₅NO₅

SMILES

CN1C2=C(C(=CC(=C2)OC)O)C(=O)C3=C1C(=C(C=C3)OC)O

InChI

InChI=1S/C16H15NO5/c1-17-10-6-8(21-2)7-11(18)13(10)15(19)9-4-5-12(22-3)16(20)14(9)17/h4-7,18,20H,1-3H3

InChIKey

VPMIRWSZFAXDKP-UHFFFAOYSA-N

Compound name

1,5-dihydroxy-3,6-dimethoxy-10-methylacridin-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 301.09503 Da
Monoisotopic Mass: 2.9
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]+	302.10231	165.4
[M+Na]+	324.08425	178.4
[M-H]-	300.08775	168.9
[M+NH4]+	319.12885	181.1
[M+K]+	340.05819	174.4
[M+H-H2O]+	284.09229	158.1
[M+HCOO]-	346.09323	185.0
[M+CH3COO]-	360.10888	203.8
[M+Na-2H]-	322.06970	171.4
[M]+	301.09448	172.8
[M]-	301.09558	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe