CID 53481627

Chebi:177694

Structural Information

Molecular Formula
C12H26NO5
SMILES
CCC(CC(O)O[C@@H](CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/p+1/t9?,10-,12?/m0/s1
InChIKey
PSRQDLCMEPQOQH-YZRBJQDESA-O
Compound name
[(2S)-3-carboxy-2-(1,3-dihydroxypentoxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

264.1811 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.18838 160.9
[M+Na]+ 287.17032 163.4
[M-H]- 263.17382 157.9
[M+NH4]+ 282.21492 175.5
[M+K]+ 303.14426 158.4
[M+H-H2O]+ 247.17836 158.6
[M+HCOO]- 309.17930 176.2
[M+CH3COO]- 323.19495 190.4
[M+Na-2H]- 285.15577 162.9
[M]+ 264.18055 161.3
[M]- 264.18165 161.3
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.