CID 50997229

N(6)-methyl-datp

Structural Information

Molecular Formula
C11H18N5O12P3
SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C11H18N5O12P3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKey
MALRVWPOKBDVSZ-XLPZGREQSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

505.01648 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.02376 198.2
[M+Na]+ 528.00570 203.3
[M+NH4]+ 523.05030 199.2
[M+K]+ 543.97964 201.7
[M-H]- 504.00920 192.7
[M+Na-2H]- 525.99115 194.3
[M]+ 505.01593 196.9
[M]- 505.01703 196.9
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

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