CID 162345609

Ns00133458

Structural Information

Molecular Formula

C₂₂H₂₁N₃O₄

SMILES

COCCOC1=C(C=C2C(=C1)C3=NC4=CC(=CC(=C4)C#C)N3C=N2)OCCOC

InChI

InChI=1S/C22H21N3O4/c1-4-15-9-16-11-17(10-15)25-14-23-19-13-21(29-8-6-27-3)20(28-7-5-26-2)12-18(19)22(25)24-16/h1,9-14H,5-8H2,2-3H3

InChIKey

XDOULTJBDORHDK-UHFFFAOYSA-N

Compound name

15-ethynyl-7,8-bis(2-methoxyethoxy)-2,4,12-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-1(16),3,5,7,9,11,13(17),14-octaene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 391.1532 Da
Monoisotopic Mass: 2.1
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]+	392.160476	190.7
[M+Na]+	414.142418	201.6
[M-H]-	390.145924	188.3
[M+NH4]+	409.187023	199.6
[M+K]+	430.116358	192.4
[M+H-H2O]+	374.150460	173.7
[M+HCOO]-	436.151401	199.3
[M+CH3COO]-	450.167051	197.3
[M+Na-2H]-	412.127866	195.8
[M]+	391.15265142	192.6
[M]-	391.15374858	192.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.