CID 122023

Ly255283

Structural Information

Molecular Formula
C19H28N4O3
SMILES
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NNN=N2)O)C(=O)C
InChI
InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)
InChIKey
WCGXJPFHTHQNJL-UHFFFAOYSA-N
Compound name
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

699
Patents

360.21616 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.22344 190.9
[M+Na]+ 383.20538 197.0
[M-H]- 359.20888 189.7
[M+NH4]+ 378.24998 198.7
[M+K]+ 399.17932 192.0
[M+H-H2O]+ 343.21342 181.2
[M+HCOO]- 405.21436 204.1
[M+CH3COO]- 419.23001 212.8
[M+Na-2H]- 381.19083 190.6
[M]+ 360.21561 194.3
[M]- 360.21671 194.3
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