CID 516151

Chembl268412

Structural Information

Molecular Formula
C22H31N5O5
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)COCOCCO)C)C3=NN(N=N3)C
InChI
InChI=1S/C22H31N5O5/c1-16-11-18(22-23-26-27(3)24-22)12-17(2)21(16)31-9-6-4-5-7-20-13-19(25-32-20)14-30-15-29-10-8-28/h11-13,28H,4-10,14-15H2,1-3H3
InChIKey
MSILANCOODDISV-UHFFFAOYSA-N
Compound name
2-[[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]methoxymethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

445.2325 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23978 205.5
[M+Na]+ 468.22172 213.4
[M-H]- 444.22522 209.3
[M+NH4]+ 463.26632 209.7
[M+K]+ 484.19566 209.9
[M+H-H2O]+ 428.22976 193.9
[M+HCOO]- 490.23070 223.0
[M+CH3COO]- 504.24635 228.3
[M+Na-2H]- 466.20717 203.5
[M]+ 445.23195 217.4
[M]- 445.23305 217.4
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.