CID 169768284

Schembl25373293

Structural Information

Molecular Formula
C21H38NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)C=CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h13,15,18H,4-12,14,16-17H2,1-3H3,(H-,23,24,25,26)/p+1
InChIKey
SBSDLGJYKDSSEI-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(13-carboxytridec-2-enoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.26993 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.27721 204.6
[M+Na]+ 423.25915 212.3
[M-H]- 399.26265 204.4
[M+NH4]+ 418.30375 209.7
[M+K]+ 439.23309 206.3
[M+H-H2O]+ 383.26719 200.0
[M+HCOO]- 445.26813 213.4
[M+CH3COO]- 459.28378 217.2
[M+Na-2H]- 421.24460 195.7
[M]+ 400.26938 202.7
[M]- 400.27048 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.