CID 102515309

2-amino-3-hydroxy-4-methylbenzoyl-amp(1-)

Structural Information

Molecular Formula
C18H21N6O9P
SMILES
CC1=C(C(=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)N)O
InChI
InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1
InChIKey
LDDGYUIUMXQXGN-KRQFVHPKSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-amino-3-hydroxy-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

496.11075 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11803 209.6
[M+Na]+ 519.09997 215.4
[M+NH4]+ 514.14457 208.6
[M+K]+ 535.07391 212.9
[M-H]- 495.10347 208.9
[M+Na-2H]- 517.08542 212.9
[M]+ 496.11020 209.2
[M]- 496.11130 209.2
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.