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]+ 189.08699 139.5
[M+Na]+ 211.06893 145.4
[M-H]- 187.07243 137.0
[M+NH4]+ 206.11353 157.0
[M+K]+ 227.04287 143.2
[M+H-H2O]+ 171.07697 134.7
[M+HCOO]- 233.07791 155.0
[M+CH3COO]- 247.09356 175.6
[M+Na-2H]- 209.05438 142.3
[M]+ 188.07916 132.4
[M]- 188.08026 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.