CID 129692226

Schembl29840010

Structural Information

Molecular Formula
C11H22NO5
SMILES
CC(CO)C(=O)C(CC(=O)O)(C[N+](C)(C)C)O
InChI
InChI=1S/C11H21NO5/c1-8(6-13)10(16)11(17,5-9(14)15)7-12(2,3)4/h8,13,17H,5-7H2,1-4H3/p+1
InChIKey
VSKLPYYGZFVUOS-UHFFFAOYSA-O
Compound name
[2-(carboxymethyl)-2,5-dihydroxy-4-methyl-3-oxopentyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

248.1498 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.157076 152.5
[M+Na]+ 271.139018 156.4
[M-H]- 247.142524 150.0
[M+NH4]+ 266.183623 167.9
[M+K]+ 287.112958 151.0
[M+H-H2O]+ 231.147060 151.2
[M+HCOO]- 293.148001 167.9
[M+CH3COO]- 307.163651 185.9
[M+Na-2H]- 269.124466 157.7
[M]+ 248.14925142 152.0
[M]- 248.15034858 152.0
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.