CID 14981840

Chembl114506

Structural Information

Molecular Formula
C21H27N5O4
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=NN(N=N3)CC(=O)OC
InChI
InChI=1S/C21H27N5O4/c1-14-10-17(21-22-25-26(23-21)13-19(27)28-4)11-15(2)20(14)29-9-7-5-6-8-18-12-16(3)24-30-18/h10-12H,5-9,13H2,1-4H3
InChIKey
ATBOORQKAHSQGB-UHFFFAOYSA-N
Compound name
methyl 2-[5-[3,5-dimethyl-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]tetrazol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

413.2063 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.21358 199.3
[M+Na]+ 436.19552 208.6
[M-H]- 412.19902 204.7
[M+NH4]+ 431.24012 205.5
[M+K]+ 452.16946 205.2
[M+H-H2O]+ 396.20356 188.0
[M+HCOO]- 458.20450 217.7
[M+CH3COO]- 472.22015 225.3
[M+Na-2H]- 434.18097 196.8
[M]+ 413.20575 210.1
[M]- 413.20685 210.1
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