CID 100440

Cairomycin b

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₃

SMILES

C1CCNC(=O)CC2C(=O)NC(C1)C(=O)N2

InChI

InChI=1S/C10H15N3O3/c14-8-5-7-10(16)12-6(9(15)13-7)3-1-2-4-11-8/h6-7H,1-5H2,(H,11,14)(H,12,16)(H,13,15)

InChIKey

BFKVJADDVUKUIU-UHFFFAOYSA-N

Compound name

4,10,12-triazabicyclo[7.2.2]tridecane-3,11,13-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 225.11134 Da
Monoisotopic Mass: -1.1
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]+	226.11862	160.7
[M+Na]+	248.10056	163.0
[M-H]-	224.10406	139.2
[M+NH4]+	243.14516	173.8
[M+K]+	264.07450	161.7
[M+H-H2O]+	208.10860	161.6
[M+HCOO]-	270.10954	158.6
[M+CH3COO]-	284.12519	163.9
[M+Na-2H]-	246.08601	168.3
[M]+	225.11079	153.8
[M]-	225.11189	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe