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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23940 195.0
[M+Na]+ 406.22134 205.0
[M-H]- 382.22484 200.0
[M+NH4]+ 401.26594 202.8
[M+K]+ 422.19528 200.1
[M+H-H2O]+ 366.22938 183.6
[M+HCOO]- 428.23032 213.8
[M+CH3COO]- 442.24597 221.7
[M+Na-2H]- 404.20679 193.2
[M]+ 383.23157 204.5
[M]- 383.23267 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.