CID 476100

Schembl10886589

Structural Information

Molecular Formula
C13H17N7O5
SMILES
C[C@@H](C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N
InChI
InChI=1S/C13H17N7O5/c1-4(14)11(22)19-5-7(21)12(25-8(5)13(23)24)20-3-18-6-9(15)16-2-17-10(6)20/h2-5,7-8,12,21H,14H2,1H3,(H,19,22)(H,23,24)(H2,15,16,17)/t4-,5-,7+,8-,12+/m0/s1
InChIKey
POTVZERTKLZAHH-SQAFLZAJSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

351.12912 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13640 177.3
[M+Na]+ 374.11834 183.9
[M-H]- 350.12184 179.3
[M+NH4]+ 369.16294 185.5
[M+K]+ 390.09228 182.6
[M+H-H2O]+ 334.12638 169.0
[M+HCOO]- 396.12732 192.9
[M+CH3COO]- 410.14297 217.0
[M+Na-2H]- 372.10379 176.1
[M]+ 351.12857 176.2
[M]- 351.12967 176.2
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.