CID 6474311

(e)-9-(4-phosphonobut-3-enyl)adenine

Structural Information

Molecular Formula
C9H12N5O3P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC/C=C/P(=O)(O)O)N
InChI
InChI=1S/C9H12N5O3P/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-18(15,16)17/h2,4-6H,1,3H2,(H2,10,11,12)(H2,15,16,17)/b4-2+
InChIKey
YIHJPLDVLHSBFS-DUXPYHPUSA-N
Compound name
[(E)-4-(6-aminopurin-9-yl)but-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

269.06778 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07506 161.1
[M+Na]+ 292.05700 170.2
[M-H]- 268.06050 157.0
[M+NH4]+ 287.10160 173.6
[M+K]+ 308.03094 166.1
[M+H-H2O]+ 252.06504 150.7
[M+HCOO]- 314.06598 183.8
[M+CH3COO]- 328.08163 192.8
[M+Na-2H]- 290.04245 164.6
[M]+ 269.06723 162.0
[M]- 269.06833 162.0
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

patents stripe