CID 464130

Dosd

Structural Information

Molecular Formula

C₂₁H₄₁NO₅

SMILES

CCCCCCCC(=O)NC(COC(=O)CCCCCCC)C(OC)OC

InChI

InChI=1S/C21H41NO5/c1-5-7-9-11-13-15-19(23)22-18(21(25-3)26-4)17-27-20(24)16-14-12-10-8-6-2/h18,21H,5-17H2,1-4H3,(H,22,23)

InChIKey

JQUFHPGTLSHIOL-UHFFFAOYSA-N

Compound name

[3,3-dimethoxy-2-(octanoylamino)propyl] octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 387.29846 Da
Monoisotopic Mass: 5.4
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]+	388.30574	204.4
[M+Na]+	410.28768	204.0
[M-H]-	386.29118	202.0
[M+NH4]+	405.33228	217.3
[M+K]+	426.26162	203.3
[M+H-H2O]+	370.29572	196.3
[M+HCOO]-	432.29666	217.0
[M+CH3COO]-	446.31231	226.9
[M+Na-2H]-	408.27313	199.0
[M]+	387.29791	213.6
[M]-	387.29901	213.6

Literature stripe

literature stripe

Patent stripe

patents stripe