CID 476132

Schembl10887652

Structural Information

Molecular Formula
C16H24N10O5
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](CCCN=C(N)N)N)O)N
InChI
InChI=1S/C16H24N10O5/c17-6(2-1-3-21-16(19)20)13(28)25-7-9(27)14(31-10(7)15(29)30)26-5-24-8-11(18)22-4-23-12(8)26/h4-7,9-10,14,27H,1-3,17H2,(H,25,28)(H,29,30)(H2,18,22,23)(H4,19,20,21)/t6-,7-,9+,10-,14+/m0/s1
InChIKey
VVOYNEDBKSOVCM-UOSZRHOASA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]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

436.1931 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20038 194.3
[M+Na]+ 459.18232 212.9
[M-H]- 435.18582 203.7
[M+NH4]+ 454.22692 211.8
[M+K]+ 475.15626 197.1
[M+H-H2O]+ 419.19036 184.6
[M+HCOO]- 481.19130 213.6
[M+CH3COO]- 495.20695 243.9
[M+Na-2H]- 457.16777 224.6
[M]+ 436.19255 232.8
[M]- 436.19365 232.8
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.