CID 5272145

112270-45-8

Structural Information

Molecular Formula
C24H34N2O3
SMILES
CCCC[C@H]1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C
InChI
InChI=1S/C24H34N2O3/c1-3-4-10-21-18-28-24(25-21)20-12-14-22(15-13-20)27-16-9-7-5-6-8-11-23-17-19(2)26-29-23/h12-15,17,21H,3-11,16,18H2,1-2H3/t21-/m0/s1
InChIKey
OMIOBJBQYFOBLK-NRFANRHFSA-N
Compound name
5-[7-[4-[(4S)-4-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

398.25696 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.26424 201.2
[M+Na]+ 421.24618 206.1
[M-H]- 397.24968 208.6
[M+NH4]+ 416.29078 210.4
[M+K]+ 437.22012 203.3
[M+H-H2O]+ 381.25422 191.5
[M+HCOO]- 443.25516 219.6
[M+CH3COO]- 457.27081 222.6
[M+Na-2H]- 419.23163 198.6
[M]+ 398.25641 208.7
[M]- 398.25751 208.7
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