CID 3063084

Brn 5586332

Structural Information

Molecular Formula
C11H20N2O8
SMILES
CC(C)[C@@H](C(=O)O)N(CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O
InChI
InChI=1S/C11H20N2O8/c1-5(2)8(11(19)20)13(12-21)3-6(15)9(17)10(18)7(16)4-14/h5,7-10,14,16-18H,3-4H2,1-2H3,(H,19,20)/t7-,8+,9-,10-/m1/s1
InChIKey
BEBNELCCHYRXEG-UTINFBMNSA-N
Compound name
(2S)-3-methyl-2-[nitroso-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12198 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12926 166.9
[M+Na]+ 331.11120 166.8
[M+NH4]+ 326.15580 194.7
[M+K]+ 347.08514 190.3
[M-H]- 307.11470 159.3
[M+Na-2H]- 329.09665 161.7
[M]+ 308.12143 163.4
[M]- 308.12253 163.4
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.