CID 85055260

Wga48903

Structural Information

Molecular Formula

C₂₁H₁₉N₃O₄

SMILES

CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC(=C(C=C4)O)O)NC5=CC=CC=C35

InChI

InChI=1S/C21H19N3O4/c1-23-10-18(27)24-15(21(23)28)9-13-12-4-2-3-5-14(12)22-19(13)20(24)11-6-7-16(25)17(26)8-11/h2-8,15,20,22,25-26H,9-10H2,1H3

InChIKey

HZSPPSAESSMSNY-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.13754 Da
Monoisotopic Mass: 1.8
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]+	378.144816	191.1
[M+Na]+	400.126758	200.8
[M-H]-	376.130264	193.5
[M+NH4]+	395.171363	201.9
[M+K]+	416.100698	192.9
[M+H-H2O]+	360.134800	181.8
[M+HCOO]-	422.135741	200.6
[M+CH3COO]-	436.151391	199.1
[M+Na-2H]-	398.112206	191.3
[M]+	377.13699142	188.9
[M]-	377.13808858	188.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.