CID 515338

5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-3-(propoxymethoxymethyl)isoxazole

Structural Information

Molecular Formula
C23H33N5O4
SMILES
CCCOCOCC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2C)C3=NN(N=N3)C)C
InChI
InChI=1S/C23H33N5O4/c1-5-10-29-16-30-15-20-14-21(32-26-20)9-7-6-8-11-31-22-17(2)12-19(13-18(22)3)23-24-27-28(4)25-23/h12-14H,5-11,15-16H2,1-4H3
InChIKey
VDERJJRJDPDRNE-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-3-(propoxymethoxymethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.25327 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.26055 207.9
[M+Na]+ 466.24249 216.2
[M-H]- 442.24599 212.7
[M+NH4]+ 461.28709 213.0
[M+K]+ 482.21643 212.4
[M+H-H2O]+ 426.25053 195.9
[M+HCOO]- 488.25147 226.3
[M+CH3COO]- 502.26712 231.3
[M+Na-2H]- 464.22794 205.4
[M]+ 443.25272 220.6
[M]- 443.25382 220.6
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.