CID 9547987

(4r)-5-amino-4-[({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(CCC(=O)O)CN)COP(=O)(O)O
InChI
InChI=1S/C13H22N3O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7,14H2,1H3,(H,17,18)(H2,20,21,22)
InChIKey
WQZRTAINNZJAQI-UHFFFAOYSA-N
Compound name
5-amino-4-[[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]+ 364.126816 182.3
[M+Na]+ 386.108758 185.4
[M-H]- 362.112264 177.5
[M+NH4]+ 381.153363 190.1
[M+K]+ 402.082698 184.1
[M+H-H2O]+ 346.116800 172.5
[M+HCOO]- 408.117741 202.6
[M+CH3COO]- 422.133391 213.3
[M+Na-2H]- 384.094206 179.9
[M]+ 363.11899142 182.9
[M]- 363.12008858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.