CID 446446

1-(o-carboxy-phenylamino)-1-deoxy-d-ribulose-5-phosphate

Structural Information

Molecular Formula
C12H18NO9P
SMILES
C1=CC=C(C(=C1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI
InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1
InChIKey
AULMJMUNCOBRHC-MXWKQRLJSA-N
Compound name
2-[[(2R,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

351.07193 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07921 174.9
[M+Na]+ 374.06115 175.9
[M-H]- 350.06465 168.6
[M+NH4]+ 369.10575 182.7
[M+K]+ 390.03509 176.1
[M+H-H2O]+ 334.06919 166.1
[M+HCOO]- 396.07013 191.8
[M+CH3COO]- 410.08578 202.3
[M+Na-2H]- 372.04660 172.0
[M]+ 351.07138 173.6
[M]- 351.07248 173.6
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.