CID 516123

Chembl110255

Structural Information

Molecular Formula

C₂₁H₂₉N₅O₂

SMILES

CC1=CC(=CC(=C1OCCCCCCCC2=CC(=NO2)C)C)C3=NN(N=N3)C

InChI

InChI=1S/C21H29N5O2/c1-15-12-18(21-22-25-26(4)23-21)13-16(2)20(15)27-11-9-7-5-6-8-10-19-14-17(3)24-28-19/h12-14H,5-11H2,1-4H3

InChIKey

MUFWKJJJLWHDFI-UHFFFAOYSA-N

Compound name

5-[7-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 383.23212 Da
Monoisotopic Mass: 5.5
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]+	384.239396	195.0
[M+Na]+	406.221338	205.0
[M-H]-	382.224844	200.0
[M+NH4]+	401.265943	202.8
[M+K]+	422.195278	200.1
[M+H-H2O]+	366.229380	183.6
[M+HCOO]-	428.230321	213.8
[M+CH3COO]-	442.245971	221.7
[M+Na-2H]-	404.206786	193.2
[M]+	383.23157142	204.5
[M]-	383.23266858	204.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.