CID 169492802

Chebi:228156

Structural Information

Molecular Formula
C12H21NO7
SMILES
CC(C)C[C@@H](C(=O)O)N=C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O
InChI
InChI=1S/C12H21NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(14)4-20-12/h5-10,14-16,19H,3-4H2,1-2H3,(H,17,18)/t7-,8+,9+,10-,12+/m0/s1
InChIKey
RSQUDZRAUMQIEA-TYCYOEEFSA-N
Compound name
(2S)-4-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.1318 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.13908 164.7
[M+Na]+ 314.12102 168.1
[M-H]- 290.12452 162.9
[M+NH4]+ 309.16562 177.6
[M+K]+ 330.09496 168.5
[M+H-H2O]+ 274.12906 160.1
[M+HCOO]- 336.13000 176.6
[M+CH3COO]- 350.14565 196.4
[M+Na-2H]- 312.10647 164.0
[M]+ 291.13125 162.3
[M]- 291.13235 162.3
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.