CID 135419182

7-methyl-gtp(1+)

Structural Information

Molecular Formula
C11H19N5O14P3
SMILES
CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1
InChIKey
DKVRNHPCAOHRSI-KQYNXXCUSA-O
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

94
References

187
Patents

538.01416 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.02144 199.8
[M+Na]+ 561.00338 206.7
[M-H]- 537.00688 194.5
[M+NH4]+ 556.04798 200.9
[M+K]+ 576.97732 202.6
[M+H-H2O]+ 521.01142 187.5
[M+HCOO]- 583.01236 203.5
[M+CH3COO]- 597.02801 227.2
[M+Na-2H]- 558.98883 196.3
[M]+ 538.01361 202.4
[M]- 538.01471 202.4
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

No patent data available for this compound.