CID 514072

Chembl3248935

Structural Information

Molecular Formula

C₂₀H₂₉NO₆

SMILES

CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)[N+](=O)[O-])C(=O)CC

InChI

InChI=1S/C20H29NO6/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-27-20-12-11-15(26-3)14-17(20)21(24)25/h11-12,14,16H,4-10,13H2,1-3H3

InChIKey

GLPKXELJGVRXIA-UHFFFAOYSA-N

Compound name

4-[6-(4-methoxy-2-nitrophenoxy)hexyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 379.1995 Da
Monoisotopic Mass: 4.8
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]+	380.20678	194.3
[M+Na]+	402.18872	196.9
[M-H]-	378.19222	196.5
[M+NH4]+	397.23332	196.2
[M+K]+	418.16266	191.2
[M+H-H2O]+	362.19676	190.8
[M+HCOO]-	424.19770	203.1
[M+CH3COO]-	438.21335	216.3
[M+Na-2H]-	400.17417	193.1
[M]+	379.19895	200.0
[M]-	379.20005	200.0

Literature stripe

literature stripe

Patent stripe

patents stripe