CID 18451701

113114-16-2

Structural Information

Molecular Formula
C11H19NO9
SMILES
C(CC(=O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19NO9/c12-5(11(19)20)1-2-8(16)21-7(4-14)10(18)9(17)6(15)3-13/h4-7,9-10,13,15,17-18H,1-3,12H2,(H,19,20)/t5-,6+,7-,9+,10+/m0/s1
InChIKey
JEYXXVGCDYHLSB-OXGAQCCNSA-N
Compound name
(2S)-2-amino-5-oxo-5-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

2091
Patents

309.106 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11328 167.0
[M+Na]+ 332.09522 167.4
[M-H]- 308.09872 158.8
[M+NH4]+ 327.13982 173.6
[M+K]+ 348.06916 168.8
[M+H-H2O]+ 292.10326 160.7
[M+HCOO]- 354.10420 166.4
[M+CH3COO]- 368.11985 198.1
[M+Na-2H]- 330.08067 159.9
[M]+ 309.10545 165.0
[M]- 309.10655 165.0
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.