CID 6474314

(e)-9-(2-hydroxymethyl-4-phosphonobut-3-enyl)adenine

Structural Information

Molecular Formula
C10H14N5O4P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC(CO)/C=C/P(=O)(O)O)N
InChI
InChI=1S/C10H14N5O4P/c11-9-8-10(13-5-12-9)15(6-14-8)3-7(4-16)1-2-20(17,18)19/h1-2,5-7,16H,3-4H2,(H2,11,12,13)(H2,17,18,19)/b2-1+
InChIKey
PBUWHWYLEDNCMN-OWOJBTEDSA-N
Compound name
[(E)-3-[(6-aminopurin-9-yl)methyl]-4-hydroxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

299.07834 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08562 168.2
[M+Na]+ 322.06756 175.7
[M-H]- 298.07106 162.8
[M+NH4]+ 317.11216 178.5
[M+K]+ 338.04150 172.0
[M+H-H2O]+ 282.07560 157.9
[M+HCOO]- 344.07654 188.2
[M+CH3COO]- 358.09219 196.7
[M+Na-2H]- 320.05301 170.0
[M]+ 299.07779 168.3
[M]- 299.07889 168.3
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