CID 512597

2'-deoxy-8-heptyladenosine

Structural Information

Molecular Formula
C17H27N5O3
SMILES
CCCCCCCC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C17H27N5O3/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,2-9H2,1H3,(H2,18,19,20)/t11-,12+,14+/m0/s1
InChIKey
SIYUMSIMNJILTK-OUCADQQQSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-heptylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.2114 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.21868 185.1
[M+Na]+ 372.20062 192.8
[M-H]- 348.20412 185.9
[M+NH4]+ 367.24522 194.8
[M+K]+ 388.17456 188.4
[M+H-H2O]+ 332.20866 176.0
[M+HCOO]- 394.20960 200.0
[M+CH3COO]- 408.22525 212.0
[M+Na-2H]- 370.18607 183.5
[M]+ 349.21085 187.8
[M]- 349.21195 187.8
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

No patent data available for this compound.