CID 129320464

Rhizobitoxine(1+)

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

0
References

0
Patents

190.09535 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10263 142.8
[M+Na]+ 213.08457 146.7
[M-H]- 189.08807 139.0
[M+NH4]+ 208.12917 159.3
[M+K]+ 229.05851 145.9
[M+H-H2O]+ 173.09261 136.9
[M+HCOO]- 235.09355 162.3
[M+CH3COO]- 249.10920 182.4
[M+Na-2H]- 211.07002 142.6
[M]+ 190.09480 139.1
[M]- 190.09590 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