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

literature stripe

Patent stripe

patents stripe