CID 53199

75230-89-6

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₃

SMILES

COC1=C(C(=C2CCN3CC(=O)NC4=CC=CC=C4C3C2=C1)N)OC

InChI

InChI=1S/C19H21N3O3/c1-24-15-9-13-11(17(20)19(15)25-2)7-8-22-10-16(23)21-14-6-4-3-5-12(14)18(13)22/h3-6,9,18H,7-8,10,20H2,1-2H3,(H,21,23)

InChIKey

LSZDNIYWRSKGGA-UHFFFAOYSA-N

Compound name

11-amino-12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.1583 Da
Monoisotopic Mass: 1.7
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]+	340.165576	180.3
[M+Na]+	362.147518	187.8
[M-H]-	338.151024	183.6
[M+NH4]+	357.192123	192.9
[M+K]+	378.121458	186.7
[M+H-H2O]+	322.155560	172.2
[M+HCOO]-	384.156501	193.2
[M+CH3COO]-	398.172151	189.1
[M+Na-2H]-	360.132966	184.1
[M]+	339.15775142	176.4
[M]-	339.15884858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.