CID 476101

Schembl10884413

Structural Information

Molecular Formula
C13H17N7O5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)CCN)O)N
InChI
InChI=1S/C13H17N7O5/c14-2-1-5(21)19-6-8(22)12(25-9(6)13(23)24)20-4-18-7-10(15)16-3-17-11(7)20/h3-4,6,8-9,12,22H,1-2,14H2,(H,19,21)(H,23,24)(H2,15,16,17)/t6-,8+,9-,12+/m0/s1
InChIKey
LKFMKCOEWIBXJV-UKHPNBTGSA-N
Compound name
(2S,3S,4R,5R)-3-(3-aminopropanoylamino)-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

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13640 176.5
[M+Na]+ 374.11834 183.4
[M-H]- 350.12184 178.3
[M+NH4]+ 369.16294 184.7
[M+K]+ 390.09228 181.4
[M+H-H2O]+ 334.12638 167.9
[M+HCOO]- 396.12732 193.1
[M+CH3COO]- 410.14297 215.9
[M+Na-2H]- 372.10379 176.3
[M]+ 351.12857 175.9
[M]- 351.12967 175.9
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.