CID 92042783

Tabtoxinine-delta-lactam

Structural Information

Molecular Formula
C7H12N2O4
SMILES
C1C[C@@](C(=O)N[C@@H]1C(=O)O)(CN)O
InChI
InChI=1S/C7H12N2O4/c8-3-7(13)2-1-4(5(10)11)9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/t4-,7-/m0/s1
InChIKey
ROTDGSCRRKYCRZ-FFWSUHOLSA-N
Compound name
(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

188.07971 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.086986 139.5
[M+Na]+ 211.068928 145.4
[M-H]- 187.072434 137.0
[M+NH4]+ 206.113533 157.0
[M+K]+ 227.042868 143.2
[M+H-H2O]+ 171.076970 134.7
[M+HCOO]- 233.077911 155.0
[M+CH3COO]- 247.093561 175.6
[M+Na-2H]- 209.054376 142.3
[M]+ 188.07916142 132.4
[M]- 188.08025858 132.4
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

No patent data available for this compound.