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

1938
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

literature stripe

Patent stripe

patents stripe