CID 162345529

Ns00133280

Structural Information

Molecular Formula

C₁₅H₁₆N₄O₃

SMILES

C1CC1N2C3=C(CC(C=N3)O)C(=O)NC4=C(C=CN=C42)CO

InChI

InChI=1S/C15H16N4O3/c20-7-8-3-4-16-14-12(8)18-15(22)11-5-10(21)6-17-13(11)19(14)9-1-2-9/h3-4,6,9-10,20-21H,1-2,5,7H2,(H,18,22)

InChIKey

UFEKKVBZWRBBHW-UHFFFAOYSA-N

Compound name

2-cyclopropyl-13-hydroxy-7-(hydroxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,14-pentaen-10-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.12225 Da
Monoisotopic Mass: -0.9
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]+	301.129526	177.8
[M+Na]+	323.111468	187.3
[M-H]-	299.114974	179.1
[M+NH4]+	318.156073	183.0
[M+K]+	339.085408	183.7
[M+H-H2O]+	283.119510	168.3
[M+HCOO]-	345.120451	188.4
[M+CH3COO]-	359.136101	185.3
[M+Na-2H]-	321.096916	181.0
[M]+	300.12170142	174.8
[M]-	300.12279858	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.