CID 6604733

Ncgc00024654-01

Structural Information

Molecular Formula

C₂₁H₄₂NO₄

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C

InChI

InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1

InChIKey

PSHXNVGSVNEJBD-LJQANCHMSA-O

Compound name

[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 12
References: 2248
Patents: 372.31137 Da
Monoisotopic Mass: 6.0
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]+	373.31865	199.1
[M+Na]+	395.30059	216.8
[M-H]-	371.30409	204.7
[M+NH4]+	390.34519	212.4
[M+K]+	411.27453	192.3
[M+H-H2O]+	355.30863	195.0
[M+HCOO]-	417.30957	220.0
[M+CH3COO]-	431.32522	217.8
[M+Na-2H]-	393.28604	198.5
[M]+	372.31082	208.5
[M]-	372.31192	208.5

Literature stripe

literature stripe

Patent stripe

patents stripe