CID 71908

Pyridoxilate

Structural Information

Molecular Formula
C10H13NO6
SMILES
CC1=NC=C(C(=C1O)CO)COC(C(=O)O)O
InChI
InChI=1S/C10H13NO6/c1-5-8(13)7(3-12)6(2-11-5)4-17-10(16)9(14)15/h2,10,12-13,16H,3-4H2,1H3,(H,14,15)
InChIKey
IZMRUZYKDJYBTG-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

8
Patents

243.07428 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.081556 150.4
[M+Na]+ 266.063498 157.6
[M-H]- 242.067004 147.9
[M+NH4]+ 261.108103 163.9
[M+K]+ 282.037438 155.8
[M+H-H2O]+ 226.071540 144.3
[M+HCOO]- 288.072481 166.7
[M+CH3COO]- 302.088131 184.5
[M+Na-2H]- 264.048946 151.7
[M]+ 243.07373142 151.6
[M]- 243.07482858 151.6
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