CID 3007325

Chembl3249820

Structural Information

Molecular Formula

SMILES

CCC(=O)C(CCCCCOC1=CC=C(C=C1)OCCCCCC(C(=O)CC)C(=O)CC)C(=O)CC

InChI

InChI=1S/C30H46O6/c1-5-27(31)25(28(32)6-2)15-11-9-13-21-35-23-17-19-24(20-18-23)36-22-14-10-12-16-26(29(33)7-3)30(34)8-4/h17-20,25-26H,5-16,21-22H2,1-4H3

InChIKey

ZHMUEOZXOKOLOJ-UHFFFAOYSA-N

Compound name

4-[5-[4-(7-oxo-6-propanoylnonoxy)phenoxy]pentyl]heptane-3,5-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 6
Patents: 502.32944 Da
Monoisotopic Mass: 6.2
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]+	503.33672	231.2
[M+Na]+	525.31866	229.6
[M-H]-	501.32216	210.3
[M+NH4]+	520.36326	224.8
[M+K]+	541.29260	227.1
[M+H-H2O]+	485.32670	221.9
[M+HCOO]-	547.32764	220.0
[M+CH3COO]-	561.34329	248.0
[M+Na-2H]-	523.30411	220.9
[M]+	502.32889	215.6
[M]-	502.32999	215.6

Literature stripe

Patent stripe