CID 516149

Chembl110798

Structural Information

Molecular Formula
C23H33N5O5
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)COCOCCOC)C)C3=NN(N=N3)C
InChI
InChI=1S/C23H33N5O5/c1-17-12-19(23-24-27-28(3)25-23)13-18(2)22(17)32-9-7-5-6-8-21-14-20(26-33-21)15-31-16-30-11-10-29-4/h12-14H,5-11,15-16H2,1-4H3
InChIKey
FRCFJTBKJFRGPM-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-3-(2-methoxyethoxymethoxymethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.24817 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.25545 209.7
[M+Na]+ 482.23739 217.6
[M-H]- 458.24089 214.5
[M+NH4]+ 477.28199 213.9
[M+K]+ 498.21133 214.6
[M+H-H2O]+ 442.24543 197.6
[M+HCOO]- 504.24637 228.2
[M+CH3COO]- 518.26202 233.3
[M+Na-2H]- 480.22284 207.4
[M]+ 459.24762 223.6
[M]- 459.24872 223.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.