CID 388058

Nsc682519

Structural Information

Molecular Formula
C21H27N5O4
SMILES
CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=N2)OC)N=CN3C4CC(C(O4)CO)O
InChI
InChI=1S/C21H27N5O4/c1-3-4-5-13-6-8-14(9-7-13)23-21-24-19-18(20(25-21)29-2)22-12-26(19)17-10-15(28)16(11-27)30-17/h6-9,12,15-17,27-28H,3-5,10-11H2,1-2H3,(H,23,24,25)
InChIKey
OTROSNUIYVJQDG-UHFFFAOYSA-N
Compound name
5-[2-(4-butylanilino)-6-methoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

413.2063 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.21358 200.9
[M+Na]+ 436.19552 212.7
[M+NH4]+ 431.24012 205.1
[M+K]+ 452.16946 211.3
[M-H]- 412.19902 204.5
[M+Na-2H]- 434.18097 204.4
[M]+ 413.20575 203.3
[M]- 413.20685 203.3
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.