CID 440289

Nprat

Structural Information

Molecular Formula
C12H16NO9P
SMILES
C1=CC=C(C(=C1)C(=O)O)N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI
InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1
InChIKey
PMFMJXPRNJUYMB-GWOFURMSSA-N
Compound name
2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

118
Patents

349.05627 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06355 171.8
[M+Na]+ 372.04549 175.4
[M-H]- 348.04899 171.5
[M+NH4]+ 367.09009 181.4
[M+K]+ 388.01943 175.5
[M+H-H2O]+ 332.05353 163.5
[M+HCOO]- 394.05447 191.3
[M+CH3COO]- 408.07012 202.7
[M+Na-2H]- 370.03094 171.0
[M]+ 349.05572 171.4
[M]- 349.05682 171.4
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

patents stripe