CID 516125

Chembl112813

Structural Information

Molecular Formula
C20H27N5O3
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=NN(N=N3)CCO
InChI
InChI=1S/C20H27N5O3/c1-14-11-17(20-21-24-25(22-20)8-9-26)12-15(2)19(14)27-10-6-4-5-7-18-13-16(3)23-28-18/h11-13,26H,4-10H2,1-3H3
InChIKey
AIBLBNQYDOELSJ-UHFFFAOYSA-N
Compound name
2-[5-[3,5-dimethyl-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]tetrazol-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

385.2114 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.21868 193.3
[M+Na]+ 408.20062 202.9
[M-H]- 384.20412 197.3
[M+NH4]+ 403.24522 200.3
[M+K]+ 424.17456 198.3
[M+H-H2O]+ 368.20866 182.3
[M+HCOO]- 430.20960 211.2
[M+CH3COO]- 444.22525 218.6
[M+Na-2H]- 406.18607 191.8
[M]+ 385.21085 202.0
[M]- 385.21195 202.0
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.