CID 3063085

Brn 5596131

Structural Information

Molecular Formula
C10H18N2O9
SMILES
CC(C(C(=O)O)N(CC(=O)C(C(C(CO)O)O)O)N=O)O
InChI
InChI=1S/C10H18N2O9/c1-4(14)7(10(19)20)12(11-21)2-5(15)8(17)9(18)6(16)3-13/h4,6-9,13-14,16-18H,2-3H2,1H3,(H,19,20)
InChIKey
LYRLRDPMYJPUNE-UHFFFAOYSA-N
Compound name
3-hydroxy-2-[nitroso-(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10123 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10851 164.5
[M+Na]+ 333.09045 164.6
[M-H]- 309.09395 158.5
[M+NH4]+ 328.13505 183.3
[M+K]+ 349.06439 168.2
[M+H-H2O]+ 293.09849 157.9
[M+HCOO]- 355.09943 170.6
[M+CH3COO]- 369.11508 205.0
[M+Na-2H]- 331.07590 158.8
[M]+ 310.10068 163.6
[M]- 310.10178 163.6
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.