CID 25137912

Adth

Structural Information

Molecular Formula
C7H13NO5
SMILES
CC(=O)[C@H]([C@@H](C[C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1
InChIKey
IFMHGOADXGYWMO-KVQBGUIXSA-N
Compound name
(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

70
Patents

191.07938 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.086656 142.2
[M+Na]+ 214.068598 146.0
[M-H]- 190.072104 137.6
[M+NH4]+ 209.113203 158.3
[M+K]+ 230.042538 146.3
[M+H-H2O]+ 174.076640 137.1
[M+HCOO]- 236.077581 158.0
[M+CH3COO]- 250.093231 180.3
[M+Na-2H]- 212.054046 139.8
[M]+ 191.07883142 138.7
[M]- 191.07992858 138.7
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