CID 14586819

Isotabtoxin

Structural Information

Molecular Formula
C11H19N3O6
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@@](C(=O)N1)(CN)O)O
InChI
InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6-2-3-11(20,4-12)10(19)13-6/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1
InChIKey
ZVGWGRIWDBHNIQ-WDOVLDDZSA-N
Compound name
(2S,3R)-2-[[(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carbonyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

289.12738 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13466 163.6
[M+Na]+ 312.11660 165.8
[M-H]- 288.12010 159.2
[M+NH4]+ 307.16120 175.5
[M+K]+ 328.09054 164.9
[M+H-H2O]+ 272.12464 158.4
[M+HCOO]- 334.12558 175.0
[M+CH3COO]- 348.14123 197.8
[M+Na-2H]- 310.10205 161.4
[M]+ 289.12683 155.8
[M]- 289.12793 155.8
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.