CID 14181

Nicotinamide mononucleotide

Structural Information

Molecular Formula
C11H16N2O8P
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
InChI
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
InChIKey
DAYLJWODMCOQEW-TURQNECASA-O
Compound name
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

670
References

5852
Patents

335.06442 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07170 167.2
[M+Na]+ 358.05364 174.2
[M+NH4]+ 353.09824 169.8
[M+K]+ 374.02758 178.5
[M-H]- 334.05714 166.7
[M+Na-2H]- 356.03909 167.1
[M]+ 335.06387 167.5
[M]- 335.06497 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