CID 444862

2-[o-phosphonopyridoxyl]-amino-hexanoic acid

Structural Information

Molecular Formula
C14H23N2O7P
SMILES
CCCC[C@@H](C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O
InChI
InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1
InChIKey
NHVFCSUYJRWFNW-LBPRGKRZSA-N
Compound name
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1243 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13158 183.8
[M+Na]+ 385.11352 187.5
[M-H]- 361.11702 179.3
[M+NH4]+ 380.15812 192.3
[M+K]+ 401.08746 186.0
[M+H-H2O]+ 345.12156 174.3
[M+HCOO]- 407.12250 203.4
[M+CH3COO]- 421.13815 210.9
[M+Na-2H]- 383.09897 181.4
[M]+ 362.12375 186.7
[M]- 362.12485 186.7
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.