CID 3007742

Chembl446425

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CN1C=C(C=C1C=O)C(=O)CCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C20H22N2O4/c1-22-13-16(12-17(22)14-23)19(24)4-2-3-10-25-18-7-5-15(6-8-18)20-21-9-11-26-20/h5-8,12-14H,2-4,9-11H2,1H3
InChIKey
JJCOUPREZZLJCX-UHFFFAOYSA-N
Compound name
4-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentanoyl]-1-methylpyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.15796 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 183.7
[M+Na]+ 377.14718 190.2
[M-H]- 353.15068 191.7
[M+NH4]+ 372.19178 195.7
[M+K]+ 393.12112 187.5
[M+H-H2O]+ 337.15522 174.6
[M+HCOO]- 399.15616 204.2
[M+CH3COO]- 413.17181 212.4
[M+Na-2H]- 375.13263 182.0
[M]+ 354.15741 188.8
[M]- 354.15851 188.8
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.