CID 135493899

Nsc677996

Structural Information

Molecular Formula
C14H19N5O6
SMILES
CCNC(=O)CC1=NC2=C(N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N=CNC2=O
InChI
InChI=1S/C14H19N5O6/c1-2-15-8(21)3-7-18-9-12(16-5-17-13(9)24)19(7)14-11(23)10(22)6(4-20)25-14/h5-6,10-11,14,20,22-23H,2-4H2,1H3,(H,15,21)(H,16,17,24)/t6-,10-,11-,14-/m0/s1
InChIKey
GAWJJKIBMRKPLG-MWIPMZFASA-N
Compound name
2-[9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-N-ethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13354 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14082 179.3
[M+Na]+ 376.12276 187.6
[M-H]- 352.12626 179.2
[M+NH4]+ 371.16736 187.5
[M+K]+ 392.09670 184.2
[M+H-H2O]+ 336.13080 171.7
[M+HCOO]- 398.13174 192.7
[M+CH3COO]- 412.14739 207.3
[M+Na-2H]- 374.10821 178.3
[M]+ 353.13299 181.0
[M]- 353.13409 181.0
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.