CID 496230

Nsc682519

Structural Information

Molecular Formula
C21H27N5O4
SMILES
CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=N2)OC)N=CN3[C@@H]4C[C@H]([C@@H](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)/t15-,16+,17+/m1/s1
InChIKey
OTROSNUIYVJQDG-IKGGRYGDSA-N
Compound name
(2S,3R,5S)-5-[2-(4-butylanilino)-6-methoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
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 198.2
[M+Na]+ 436.19552 205.8
[M-H]- 412.19902 203.1
[M+NH4]+ 431.24012 205.1
[M+K]+ 452.16946 201.1
[M+H-H2O]+ 396.20356 188.0
[M+HCOO]- 458.20450 213.7
[M+CH3COO]- 472.22015 206.4
[M+Na-2H]- 434.18097 197.2
[M]+ 413.20575 202.4
[M]- 413.20685 202.4
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.