CID 53651403

Dihydrorhizobitoxine

Structural Information

Molecular Formula
C7H16N2O4
SMILES
C(COCC(CO)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C7H16N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h5-6,10H,1-4,8-9H2,(H,11,12)/t5?,6-/m0/s1
InChIKey
AMWXKTONOZFJHL-GDVGLLTNSA-N
Compound name
(2S)-2-amino-4-(2-amino-3-hydroxypropoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

192.11101 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.11829 143.8
[M+Na]+ 215.10023 147.3
[M-H]- 191.10373 139.9
[M+NH4]+ 210.14483 160.2
[M+K]+ 231.07417 147.1
[M+H-H2O]+ 175.10827 137.8
[M+HCOO]- 237.10921 163.0
[M+CH3COO]- 251.12486 184.0
[M+Na-2H]- 213.08568 143.6
[M]+ 192.11046 140.9
[M]- 192.11156 140.9
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