CID 512593

Schembl5270440

Structural Information

Molecular Formula
C17H23N5O3
SMILES
CCCCCC#CC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C17H23N5O3/c1-2-3-4-5-6-7-13-21-15-16(18)19-10-20-17(15)22(13)14-8-11(24)12(9-23)25-14/h10-12,14,23-24H,2-5,8-9H2,1H3,(H2,18,19,20)/t11-,12+,14+/m0/s1
InChIKey
MHPPOIPYUIABAQ-OUCADQQQSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

345.18008 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18736 177.4
[M+Na]+ 368.16930 186.9
[M-H]- 344.17280 174.9
[M+NH4]+ 363.21390 185.3
[M+K]+ 384.14324 180.8
[M+H-H2O]+ 328.17734 161.5
[M+HCOO]- 390.17828 186.7
[M+CH3COO]- 404.19393 184.2
[M+Na-2H]- 366.15475 175.0
[M]+ 345.17953 172.9
[M]- 345.18063 172.9
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