CID 135446910

Hbgtp

Structural Information

Molecular Formula
C9H16N5O11P3
SMILES
C1=NC2=C(N1CCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H16N5O11P3/c10-9-12-7-6(8(15)13-9)11-5-14(7)3-1-2-4-23-27(19,20)25-28(21,22)24-26(16,17)18/h5H,1-4H2,(H,19,20)(H,21,22)(H2,16,17,18)(H3,10,12,13,15)
InChIKey
KEBZYXDFOGSSNO-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-oxo-1H-purin-9-yl)butoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.00592 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.01320 193.3
[M+Na]+ 485.99514 195.6
[M-H]- 461.99864 183.8
[M+NH4]+ 481.03974 195.1
[M+K]+ 501.96908 198.0
[M+H-H2O]+ 446.00318 179.2
[M+HCOO]- 508.00412 218.0
[M+CH3COO]- 522.01977 221.8
[M+Na-2H]- 483.98059 183.0
[M]+ 463.00537 196.6
[M]- 463.00647 196.6
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.