CID 160207

Glucarolactam

Structural Information

Molecular Formula
C6H9NO6
SMILES
[C@@H]1([C@@H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O
InChI
InChI=1S/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1
InChIKey
YEWOHTVJCCDCCS-NTAGLIMJSA-N
Compound name
(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

152
Patents

191.04298 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05026 137.1
[M+Na]+ 214.03220 144.0
[M-H]- 190.03570 132.9
[M+NH4]+ 209.07680 151.9
[M+K]+ 230.00614 141.6
[M+H-H2O]+ 174.04024 132.3
[M+HCOO]- 236.04118 149.8
[M+CH3COO]- 250.05683 171.3
[M+Na-2H]- 212.01765 137.5
[M]+ 191.04243 131.1
[M]- 191.04353 131.1
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.