CID 87087953

Schembl288332

Structural Information

Molecular Formula

C₁₉H₃₆NO₄

SMILES

CCCCCCCCCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C

InChI

InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h13-14,17H,5-12,15-16H2,1-4H3/p+1

InChIKey

OWRLUKFWNGLGIE-UHFFFAOYSA-O

Compound name

(3-carboxy-2-dodec-2-enoyloxypropyl)-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 92
Patents: 342.26443 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]+	343.27171	188.3
[M+Na]+	365.25365	190.0
[M-H]-	341.25715	187.0
[M+NH4]+	360.29825	202.8
[M+K]+	381.22759	182.6
[M+H-H2O]+	325.26169	184.7
[M+HCOO]-	387.26263	211.6
[M+CH3COO]-	401.27828	210.2
[M+Na-2H]-	363.23910	188.8
[M]+	342.26388	192.9
[M]-	342.26498	192.9

Literature stripe

literature stripe

Patent stripe

patents stripe