CID 3063083

Brn 5559222

Structural Information

Molecular Formula
C8H14N2O8
SMILES
C([C@H]([C@H]([C@@H](C(=O)CN(CC(=O)O)N=O)O)O)O)O
InChI
InChI=1S/C8H14N2O8/c11-3-5(13)8(17)7(16)4(12)1-10(9-18)2-6(14)15/h5,7-8,11,13,16-17H,1-3H2,(H,14,15)/t5-,7-,8-/m1/s1
InChIKey
JNKXTAWIHLIJOX-LPBLVHEISA-N
Compound name
2-[nitroso-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.075 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08228 153.5
[M+Na]+ 289.06422 155.5
[M-H]- 265.06772 149.1
[M+NH4]+ 284.10882 166.0
[M+K]+ 305.03816 158.1
[M+H-H2O]+ 249.07226 147.0
[M+HCOO]- 311.07320 170.5
[M+CH3COO]- 325.08885 196.4
[M+Na-2H]- 287.04967 151.5
[M]+ 266.07445 153.6
[M]- 266.07555 153.6
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.