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

782
Patents

335.15802 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16530 174.6
[M+Na]+ 358.14724 179.1
[M+NH4]+ 353.19184 176.7
[M+K]+ 374.12118 179.4
[M-H]- 334.15074 172.1
[M+Na-2H]- 356.13269 171.4
[M]+ 335.15747 173.5
[M]- 335.15857 173.5
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