CID 74603535

Nnn glucoronide

Structural Information

Molecular Formula
C15H20N3O7
SMILES
C1CC(N(C1)N=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C15H19N3O7/c19-10-11(20)13(15(22)23)25-14(12(10)21)17-5-1-3-8(7-17)9-4-2-6-18(9)16-24/h1,3,5,7,9-14,19-21H,2,4,6H2/p+1
InChIKey
PSNAJRIZSDTBSS-UHFFFAOYSA-O
Compound name
3,4,5-trihydroxy-6-[3-(1-nitrosopyrrolidin-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

354.13013 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13741 179.1
[M+Na]+ 377.11935 183.2
[M-H]- 353.12285 183.4
[M+NH4]+ 372.16395 186.5
[M+K]+ 393.09329 176.1
[M+H-H2O]+ 337.12739 173.2
[M+HCOO]- 399.12833 191.1
[M+CH3COO]- 413.14398 201.5
[M+Na-2H]- 375.10480 179.9
[M]+ 354.12958 174.2
[M]- 354.13068 174.2
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

No patent data available for this compound.