CID 46854494

Ethanolamino isosampangine

Structural Information

Molecular Formula

C₁₇H₁₃N₃O₂

SMILES

C1=CC=C2C(=C1)C3=C4C(=NC=C3)C(=CC(=O)C4=N2)NCCO

InChI

InChI=1S/C17H13N3O2/c21-8-7-18-13-9-14(22)17-15-11(5-6-19-16(13)15)10-3-1-2-4-12(10)20-17/h1-6,9,18,21H,7-8H2

InChIKey

KPUHYSXFTFZNEN-UHFFFAOYSA-N

Compound name

12-(2-hydroxyethylamino)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.10077 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]+	292.108046	164.7
[M+Na]+	314.089988	174.9
[M-H]-	290.093494	166.8
[M+NH4]+	309.134593	179.9
[M+K]+	330.063928	168.4
[M+H-H2O]+	274.098030	155.4
[M+HCOO]-	336.098971	183.1
[M+CH3COO]-	350.114621	175.7
[M+Na-2H]-	312.075436	175.7
[M]+	291.10022142	167.5
[M]-	291.10131858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.