CID 173907

Gaba-pyridoxal phosphate

Structural Information

Molecular Formula
C12H17N2O7P
SMILES
CC1=NC=C(C(=C1O)C=NCCCC(=O)O)COP(=O)(O)O
InChI
InChI=1S/C12H17N2O7P/c1-8-12(17)10(6-13-4-2-3-11(15)16)9(5-14-8)7-21-22(18,19)20/h5-6,17H,2-4,7H2,1H3,(H,15,16)(H2,18,19,20)
InChIKey
SIJAQASGWDIPNC-UHFFFAOYSA-N
Compound name
4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

332.07733 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08461 172.8
[M+Na]+ 355.06655 178.5
[M-H]- 331.07005 170.1
[M+NH4]+ 350.11115 183.4
[M+K]+ 371.04049 176.9
[M+H-H2O]+ 315.07459 163.4
[M+HCOO]- 377.07553 195.8
[M+CH3COO]- 391.09118 204.6
[M+Na-2H]- 353.05200 173.1
[M]+ 332.07678 176.7
[M]- 332.07788 176.7
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.