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

2
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

patents stripe