CID 476073

N6-allyl-9-(2-phosphonylmethoxyethyl)adenine

Structural Information

Molecular Formula
C11H16N5O4P
SMILES
C=CCNC1=C2C(=NC=N1)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C11H16N5O4P/c1-2-3-12-10-9-11(14-6-13-10)16(7-15-9)4-5-20-8-21(17,18)19/h2,6-7H,1,3-5,8H2,(H,12,13,14)(H2,17,18,19)
InChIKey
KOTFLHQEGGTDSI-UHFFFAOYSA-N
Compound name
2-[6-(prop-2-enylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.094 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10128 171.0
[M+Na]+ 336.08322 178.7
[M-H]- 312.08672 167.0
[M+NH4]+ 331.12782 181.7
[M+K]+ 352.05716 175.3
[M+H-H2O]+ 296.09126 160.0
[M+HCOO]- 358.09220 193.7
[M+CH3COO]- 372.10785 202.1
[M+Na-2H]- 334.06867 174.9
[M]+ 313.09345 175.0
[M]- 313.09455 175.0
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.