CID 10981286

Hemado

Structural Information

Molecular Formula
C17H23N5O4
SMILES
CCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC
InChI
InChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13-,14-,17-/m1/s1
InChIKey
KOCIMZNSNPOGOP-IWCJZZDYSA-N
Compound name
(2R,3R,4S,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

342
Patents

361.17502 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18230 185.3
[M+Na]+ 384.16424 194.6
[M+NH4]+ 379.20884 185.5
[M+K]+ 400.13818 191.1
[M-H]- 360.16774 177.5
[M+Na-2H]- 382.14969 182.7
[M]+ 361.17447 183.2
[M]- 361.17557 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe