CID 4324

N-pyridoxyl-1-amino-cyclopropanecarboxylic acid-5-monophosphate

Structural Information

Molecular Formula
C12H17N2O7P
SMILES
CC1=NC=C(C(=C1O)CNC2(CC2)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKey
ZMHRUAWWUAOOQN-UHFFFAOYSA-N
Compound name
1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

332.07733 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08461 170.6
[M+Na]+ 355.06655 178.2
[M-H]- 331.07005 170.9
[M+NH4]+ 350.11115 177.9
[M+K]+ 371.04049 174.9
[M+H-H2O]+ 315.07459 163.5
[M+HCOO]- 377.07553 191.7
[M+CH3COO]- 391.09118 204.6
[M+Na-2H]- 353.05200 172.7
[M]+ 332.07678 175.6
[M]- 332.07788 175.6
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