CID 154699534

Ns00117296

Structural Information

Molecular Formula
C16H22N3O7
SMILES
C1CCN(C(C1)C2=C[N+](=CC=C2)C3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=O
InChI
InChI=1S/C16H21N3O7/c20-11-12(21)14(16(23)24)26-15(13(11)22)18-6-3-4-9(8-18)10-5-1-2-7-19(10)17-25/h3-4,6,8,10-15,20-22H,1-2,5,7H2/p+1/t10?,11-,12-,13+,14-,15?/m0/s1
InChIKey
CNFQJGRMFKQFEI-XRPMQRQJSA-O
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.14578 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15306 182.2
[M+Na]+ 391.13500 192.5
[M+NH4]+ 386.17960 186.2
[M+K]+ 407.10894 191.6
[M-H]- 367.13850 186.2
[M+Na-2H]- 389.12045 184.6
[M]+ 368.14523 184.4
[M]- 368.14633 184.4
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

No patent data available for this compound.