CID 476104

Schembl10885338

Structural Information

Molecular Formula
C16H24N8O5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)[C@H](CCCCN)N)O)N
InChI
InChI=1S/C16H24N8O5/c17-4-2-1-3-7(18)14(26)23-8-10(25)15(29-11(8)16(27)28)24-6-22-9-12(19)20-5-21-13(9)24/h5-8,10-11,15,25H,1-4,17-18H2,(H,23,26)(H,27,28)(H2,19,20,21)/t7-,8-,10+,11-,15+/m0/s1
InChIKey
NEDIMDVVXSUXGA-YIGOKEISSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

408.18695 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19423 191.0
[M+Na]+ 431.17617 195.3
[M-H]- 407.17967 192.3
[M+NH4]+ 426.22077 196.3
[M+K]+ 447.15011 193.7
[M+H-H2O]+ 391.18421 181.9
[M+HCOO]- 453.18515 206.1
[M+CH3COO]- 467.20080 231.0
[M+Na-2H]- 429.16162 188.7
[M]+ 408.18640 189.3
[M]- 408.18750 189.3
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.