CID 468289

6-ethoxy abacavir

Structural Information

Molecular Formula
C13H17N5O2
SMILES
CCOC1=NC(=NC2=C1N=CN2[C@@H]3C[C@@H](C=C3)CO)N
InChI
InChI=1S/C13H17N5O2/c1-2-20-12-10-11(16-13(14)17-12)18(7-15-10)9-4-3-8(5-9)6-19/h3-4,7-9,19H,2,5-6H2,1H3,(H2,14,16,17)/t8-,9+/m1/s1
InChIKey
ZLKMRESXTDSDID-BDAKNGLRSA-N
Compound name
[(1S,4R)-4-(2-amino-6-ethoxypurin-9-yl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

275.1382 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14548 161.6
[M+Na]+ 298.12742 171.8
[M-H]- 274.13092 163.8
[M+NH4]+ 293.17202 176.2
[M+K]+ 314.10136 167.4
[M+H-H2O]+ 258.13546 152.6
[M+HCOO]- 320.13640 181.7
[M+CH3COO]- 334.15205 173.0
[M+Na-2H]- 296.11287 163.8
[M]+ 275.13765 163.8
[M]- 275.13875 163.8
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

patents stripe