CID 19093029

Citibrasine

Structural Information

Molecular Formula

C₁₇H₁₇NO₆

SMILES

CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C(=C3O)OC)OC)OC

InChI

InChI=1S/C17H17NO6/c1-18-11-8(6-5-7-9(11)19)13(20)10-12(18)15(22-2)17(24-4)16(23-3)14(10)21/h5-7,19,21H,1-4H3

InChIKey

QYPQTPVQPNLXHV-UHFFFAOYSA-N

Compound name

1,5-dihydroxy-2,3,4-trimethoxy-10-methylacridin-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 331.1056 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]+	332.11288	172.9
[M+Na]+	354.09482	186.0
[M-H]-	330.09832	176.6
[M+NH4]+	349.13942	187.5
[M+K]+	370.06876	182.7
[M+H-H2O]+	314.10286	165.3
[M+HCOO]-	376.10380	192.2
[M+CH3COO]-	390.11945	210.4
[M+Na-2H]-	352.08027	177.8
[M]+	331.10505	182.4
[M]-	331.10615	182.4

Literature stripe

literature stripe

Patent stripe

patents stripe