CID 9547986

(4s)-4-amino-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid

Structural Information

Molecular Formula
C13H22N3O7P
SMILES
CC1=NC=C(C(=C1O)CNC[C@H](CCC(=O)O)N)COP(=O)(O)O
InChI
InChI=1S/C13H22N3O7P/c1-8-13(19)11(6-15-5-10(14)2-3-12(17)18)9(4-16-8)7-23-24(20,21)22/h4,10,15,19H,2-3,5-7,14H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m0/s1
InChIKey
DSCJVPXIMLLBAH-JTQLQIEISA-N
Compound name
(4S)-4-amino-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.11954 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12682 182.3
[M+Na]+ 386.10876 185.4
[M-H]- 362.11226 177.5
[M+NH4]+ 381.15336 190.1
[M+K]+ 402.08270 184.1
[M+H-H2O]+ 346.11680 172.5
[M+HCOO]- 408.11774 202.6
[M+CH3COO]- 422.13339 213.3
[M+Na-2H]- 384.09421 179.9
[M]+ 363.11899 182.9
[M]- 363.12009 182.9
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.