CID 161975

(+)-validoxylamine-a

Structural Information

Molecular Formula
C14H25NO8
SMILES
C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO
InChI
InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2
InChIKey
YCJYNBLLJHFIIW-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]cyclohex-4-ene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

821
Patents

335.15802 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.165296 175.6
[M+Na]+ 358.147238 178.7
[M-H]- 334.150744 171.5
[M+NH4]+ 353.191843 183.9
[M+K]+ 374.121178 175.4
[M+H-H2O]+ 318.155280 169.8
[M+HCOO]- 380.156221 182.6
[M+CH3COO]- 394.171871 201.2
[M+Na-2H]- 356.132686 170.8
[M]+ 335.15747142 167.5
[M]- 335.15856858 167.5
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

patents stripe