CID 5289564

5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole

Structural Information

Molecular Formula
C21H27ClN2O3
SMILES
C[C@H]1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl
InChI
InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1
InChIKey
WOJFAPUTPSWFLJ-INIZCTEOSA-N
Compound name
5-[7-[2-chloro-4-[(4S)-4-methyl-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

0
Patents

390.17102 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17830 196.9
[M+Na]+ 413.16024 204.7
[M-H]- 389.16374 205.0
[M+NH4]+ 408.20484 207.6
[M+K]+ 429.13418 200.9
[M+H-H2O]+ 373.16828 188.0
[M+HCOO]- 435.16922 211.5
[M+CH3COO]- 449.18487 218.6
[M+Na-2H]- 411.14569 194.5
[M]+ 390.17047 205.8
[M]- 390.17157 205.8
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

No patent data available for this compound.