CID 135524686

3-[(2-amino-8-bromo-6-oxo-1h-purin-9-yl)methoxy]propyl-ethoxy-phosphinic acid

Structural Information

Molecular Formula
C11H17BrN5O5P
SMILES
CCOP(=O)(CCCOCN1C2=C(C(=O)NC(=N2)N)N=C1Br)O
InChI
InChI=1S/C11H17BrN5O5P/c1-2-22-23(19,20)5-3-4-21-6-17-8-7(14-10(17)12)9(18)16-11(13)15-8/h2-6H2,1H3,(H,19,20)(H3,13,15,16,18)
InChIKey
VPMKJKDHWZHLEY-UHFFFAOYSA-N
Compound name
3-[(2-amino-8-bromo-6-oxo-1H-purin-9-yl)methoxy]propyl-ethoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

409.01508 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.02236 185.7
[M+Na]+ 432.00430 197.1
[M-H]- 408.00780 184.8
[M+NH4]+ 427.04890 196.7
[M+K]+ 447.97824 185.4
[M+H-H2O]+ 392.01234 180.9
[M+HCOO]- 454.01328 205.2
[M+CH3COO]- 468.02893 214.7
[M+Na-2H]- 429.98975 188.2
[M]+ 409.01453 208.5
[M]- 409.01563 208.5
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

patents stripe