CID 135440058

H4k6wcp5dq

Structural Information

Molecular Formula

C₇H₉N₅O₈P₂

SMILES

C1=C(N=C2C(=O)NC(=NC2=N1)N)COP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)

InChIKey

AMDUVUKDRBIVAH-UHFFFAOYSA-N

Compound name

(2-amino-4-oxo-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 352.99265 Da
Monoisotopic Mass: -4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	353.99993	173.7
[M+Na]+	375.98187	180.1
[M-H]-	351.98537	166.1
[M+NH4]+	371.02647	179.0
[M+K]+	391.95581	179.2
[M+H-H2O]+	335.98991	161.3
[M+HCOO]-	397.99085	195.5
[M+CH3COO]-	412.00650	204.4
[M+Na-2H]-	373.96732	178.2
[M]+	352.99210	174.3
[M]-	352.99320	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe