CID 464129

Dhsd

Structural Information

Molecular Formula

C₁₇H₃₃NO₅

SMILES

CCCCCC(=O)NC(COC(=O)CCCCC)C(OC)OC

InChI

InChI=1S/C17H33NO5/c1-5-7-9-11-15(19)18-14(17(21-3)22-4)13-23-16(20)12-10-8-6-2/h14,17H,5-13H2,1-4H3,(H,18,19)

InChIKey

FZQOWLOQERQVCH-UHFFFAOYSA-N

Compound name

[2-(hexanoylamino)-3,3-dimethoxypropyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 331.23587 Da
Monoisotopic Mass: 3.2
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]+	332.24315	186.3
[M+Na]+	354.22509	187.6
[M-H]-	330.22859	184.7
[M+NH4]+	349.26969	199.6
[M+K]+	370.19903	187.9
[M+H-H2O]+	314.23313	178.9
[M+HCOO]-	376.23407	205.1
[M+CH3COO]-	390.24972	215.2
[M+Na-2H]-	352.21054	183.0
[M]+	331.23532	194.0
[M]-	331.23642	194.0

Literature stripe

literature stripe

Patent stripe

patents stripe