CID 115311

6-o-methyl-dgtp

Structural Information

Molecular Formula
C11H18N5O13P3
SMILES
COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
InChI
InChI=1S/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t5-,6+,7+/m0/s1
InChIKey
DBLXDDWXGWLUAZ-RRKCRQDMSA-N
Compound name
[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

164
Patents

521.0114 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.01868 199.9
[M+Na]+ 544.00062 205.1
[M+NH4]+ 539.04522 201.0
[M+K]+ 559.97456 203.7
[M-H]- 520.00412 194.5
[M+Na-2H]- 541.98607 196.5
[M]+ 521.01085 198.7
[M]- 521.01195 198.7
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