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
1
Annotation Hits

14
References

124
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

literature stripe

Patent stripe

patents stripe