CID 3007740

Chembl167581

Structural Information

Molecular Formula
C20H24N2O3
SMILES
CC1=CC(=C(N1)C)C(=O)CCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C20H24N2O3/c1-14-13-18(15(2)22-14)19(23)5-3-4-11-24-17-8-6-16(7-9-17)20-21-10-12-25-20/h6-9,13,22H,3-5,10-12H2,1-2H3
InChIKey
YOUSVKRVFKSQJH-UHFFFAOYSA-N
Compound name
5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(2,5-dimethyl-1H-pyrrol-3-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.17868 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.18596 182.3
[M+Na]+ 363.16790 188.3
[M-H]- 339.17140 188.8
[M+NH4]+ 358.21250 194.3
[M+K]+ 379.14184 184.6
[M+H-H2O]+ 323.17594 173.4
[M+HCOO]- 385.17688 200.8
[M+CH3COO]- 399.19253 208.6
[M+Na-2H]- 361.15335 180.0
[M]+ 340.17813 184.9
[M]- 340.17923 184.9
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.