CID 636429

2-hydroxybenzoyl-amp(1-)

Structural Information

Molecular Formula
C17H18N5O9P
SMILES
C1=CC=C(C(=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKey
AESBJQJIAHTCHE-XNIJJKJLSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

467.08423 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.09151 200.6
[M+Na]+ 490.07345 207.5
[M+NH4]+ 485.11805 200.4
[M+K]+ 506.04739 213.4
[M-H]- 466.07695 199.6
[M+Na-2H]- 488.05890 200.5
[M]+ 467.08368 200.4
[M]- 467.08478 200.4
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