CID 503590

Manppa

Structural Information

Molecular Formula
C16H25N5O15P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]4[C@@H]([C@H]([C@H](C(O4)O)O)O)O)O)O)N
InChI
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(25)9(23)5(34-15)1-32-37(28,29)36-38(30,31)33-2-6-8(22)10(24)12(26)16(27)35-6/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6+,8+,9-,10-,11-,12-,15-,16?/m1/s1
InChIKey
PGBMXLIMFJXBBL-FYVCJKFPSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.0822 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.08948 218.0
[M+Na]+ 612.07142 220.5
[M-H]- 588.07492 211.0
[M+NH4]+ 607.11602 217.0
[M+K]+ 628.04536 220.5
[M+H-H2O]+ 572.07946 205.6
[M+HCOO]- 634.08040 219.2
[M+CH3COO]- 648.09605 223.6
[M+Na-2H]- 610.05687 215.9
[M]+ 589.08165 210.4
[M]- 589.08275 210.4
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.