CID 135489801

Nsc677294

Structural Information

Molecular Formula
C20H24N8O3
SMILES
CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3C4CC(C(O4)CN=[N+]=[N-])O
InChI
InChI=1S/C20H24N8O3/c1-2-3-4-12-5-7-13(8-6-12)24-20-25-18-17(19(30)26-20)22-11-28(18)16-9-14(29)15(31-16)10-23-27-21/h5-8,11,14-16,29H,2-4,9-10H2,1H3,(H2,24,25,26,30)
InChIKey
LFJHCRIDEWWIKI-UHFFFAOYSA-N
Compound name
9-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-2-(4-butylanilino)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.19714 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20442 197.1
[M+Na]+ 447.18636 202.9
[M-H]- 423.18986 204.7
[M+NH4]+ 442.23096 203.2
[M+K]+ 463.16030 192.6
[M+H-H2O]+ 407.19440 189.9
[M+HCOO]- 469.19534 219.4
[M+CH3COO]- 483.21099 227.7
[M+Na-2H]- 445.17181 203.3
[M]+ 424.19659 196.2
[M]- 424.19769 196.2
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.