CID 129320464

Rhizobitoxine

Structural Information

Molecular Formula
C7H14N2O4
SMILES
C(C(CO/C=C/[C@@H](C(=O)O)N)N)O
InChI
InChI=1S/C7H14N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h1-2,5-6,10H,3-4,8-9H2,(H,11,12)/b2-1+/t5?,6-/m0/s1
InChIKey
SLUXPOIDTZWGCG-YGLUVCJFSA-N
Compound name
(E,2S)-2-amino-4-(2-amino-3-hydroxypropoxy)but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

467
Patents

190.09535 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.102626 142.8
[M+Na]+ 213.084568 146.7
[M-H]- 189.088074 139.0
[M+NH4]+ 208.129173 159.3
[M+K]+ 229.058508 145.9
[M+H-H2O]+ 173.092610 136.9
[M+HCOO]- 235.093551 162.3
[M+CH3COO]- 249.109201 182.4
[M+Na-2H]- 211.070016 142.6
[M]+ 190.09480142 139.1
[M]- 190.09589858 139.1
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

patents stripe