CID 5271193

Chembl162521

Structural Information

Molecular Formula

C₂₁H₂₉NO₄

SMILES

CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C(=O)OC(C)C

InChI

InChI=1S/C21H29NO4/c1-16(2)25-21(23)18-10-12-19(13-11-18)24-14-8-6-4-5-7-9-20-15-17(3)22-26-20/h10-13,15-16H,4-9,14H2,1-3H3

InChIKey

TZFODOMQFSNLTO-UHFFFAOYSA-N

Compound name

propan-2-yl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 359.20966 Da
Monoisotopic Mass: 5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.21694	190.7
[M+Na]+	382.19888	195.4
[M-H]-	358.20238	195.9
[M+NH4]+	377.24348	202.3
[M+K]+	398.17282	193.6
[M+H-H2O]+	342.20692	181.7
[M+HCOO]-	404.20786	210.2
[M+CH3COO]-	418.22351	215.9
[M+Na-2H]-	380.18433	189.4
[M]+	359.20911	198.5
[M]-	359.21021	198.5

Literature stripe

literature stripe

Patent stripe

patents stripe