CID 135484951

Nsc685837

Structural Information

Molecular Formula
C12H18N5O7P
SMILES
CCNC1=NC2=C(C(=O)N1)N=CN2[C@@H]3C[C@H]([C@@H](O3)COP(=O)(O)O)O
InChI
InChI=1S/C12H18N5O7P/c1-2-13-12-15-10-9(11(19)16-12)14-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,2-4H2,1H3,(H2,20,21,22)(H2,13,15,16,19)/t6-,7+,8+/m1/s1
InChIKey
HXJCRKAPBPSPMX-CSMHCCOUSA-N
Compound name
[(2S,3R,5S)-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0944 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10168 180.8
[M+Na]+ 398.08362 187.4
[M-H]- 374.08712 179.2
[M+NH4]+ 393.12822 187.8
[M+K]+ 414.05756 186.0
[M+H-H2O]+ 358.09166 170.9
[M+HCOO]- 420.09260 198.7
[M+CH3COO]- 434.10825 209.5
[M+Na-2H]- 396.06907 180.6
[M]+ 375.09385 182.7
[M]- 375.09495 182.7
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.