CID 516142

Chembl112734

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CC(CO)O)C)C3=NN(N=N3)C
InChI
InChI=1S/C19H25N5O4/c1-12-7-14(19-20-23-24(3)21-19)8-13(2)18(12)27-6-4-5-17-10-15(22-28-17)9-16(26)11-25/h7-8,10,16,25-26H,4-6,9,11H2,1-3H3
InChIKey
ZQIVQDTVILYFCC-UHFFFAOYSA-N
Compound name
3-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2-oxazol-3-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.19064 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19792 191.6
[M+Na]+ 410.17986 200.5
[M-H]- 386.18336 194.8
[M+NH4]+ 405.22446 197.6
[M+K]+ 426.15380 196.6
[M+H-H2O]+ 370.18790 181.2
[M+HCOO]- 432.18884 207.6
[M+CH3COO]- 446.20449 216.6
[M+Na-2H]- 408.16531 189.4
[M]+ 387.19009 199.0
[M]- 387.19119 199.0
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.