CID 516148

Chembl109681

Structural Information

Molecular Formula
C19H23N5O4
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C(=O)O)C)C3=NN(N=N3)C
InChI
InChI=1S/C19H23N5O4/c1-12-9-14(18-20-23-24(3)21-18)10-13(2)17(12)27-8-6-4-5-7-15-11-16(19(25)26)22-28-15/h9-11H,4-8H2,1-3H3,(H,25,26)
InChIKey
LKZICHJJXPZWQS-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.17502 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18230 190.7
[M+Na]+ 408.16424 200.4
[M-H]- 384.16774 195.2
[M+NH4]+ 403.20884 197.3
[M+K]+ 424.13818 196.6
[M+H-H2O]+ 368.17228 180.1
[M+HCOO]- 430.17322 208.3
[M+CH3COO]- 444.18887 218.1
[M+Na-2H]- 406.14969 188.8
[M]+ 385.17447 199.2
[M]- 385.17557 199.2
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.