CID 3010214

[2-(6-amino-purin-9-yl)-1-phenylsulfanyl-ethoxymethyl]-phosphonic acid

Structural Information

Molecular Formula
C14H16N5O4PS
SMILES
C1=CC=C(C=C1)SC(CN2C=NC3=C(N=CN=C32)N)OCP(=O)(O)O
InChI
InChI=1S/C14H16N5O4PS/c15-13-12-14(17-7-16-13)19(8-18-12)6-11(23-9-24(20,21)22)25-10-4-2-1-3-5-10/h1-5,7-8,11H,6,9H2,(H2,15,16,17)(H2,20,21,22)
InChIKey
HMSVOZXGUODAEB-UHFFFAOYSA-N
Compound name
[2-(6-aminopurin-9-yl)-1-phenylsulfanylethoxy]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.06607 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07335 180.2
[M+Na]+ 404.05529 187.4
[M-H]- 380.05879 179.4
[M+NH4]+ 399.09989 188.2
[M+K]+ 420.02923 183.1
[M+H-H2O]+ 364.06333 169.3
[M+HCOO]- 426.06427 197.4
[M+CH3COO]- 440.07992 211.9
[M+Na-2H]- 402.04074 181.4
[M]+ 381.06552 183.8
[M]- 381.06662 183.8
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.