CID 446894

5962-18-5

Structural Information

Molecular Formula
C12H16NO9P
SMILES
C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O
InChI
InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1
InChIKey
QKMBYNRMPRKVTO-MNOVXSKESA-N
Compound name
2-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

85
Patents

349.05627 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06355 172.9
[M+Na]+ 372.04549 174.6
[M-H]- 348.04899 168.0
[M+NH4]+ 367.09009 181.4
[M+K]+ 388.01943 174.9
[M+H-H2O]+ 332.05353 164.1
[M+HCOO]- 394.05447 191.5
[M+CH3COO]- 408.07012 203.4
[M+Na-2H]- 370.03094 170.5
[M]+ 349.05572 172.8
[M]- 349.05682 172.8
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