CID 71605071

Abacavir hydroxyacetate

Structural Information

Molecular Formula
C16H20N6O3
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COC(=O)CO
InChI
InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1
InChIKey
ZBBZROWQLKCFQK-KOLCDFICSA-N
Compound name
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

292
Patents

344.1597 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16698 180.5
[M+Na]+ 367.14892 190.1
[M-H]- 343.15242 186.0
[M+NH4]+ 362.19352 187.1
[M+K]+ 383.12286 182.9
[M+H-H2O]+ 327.15696 172.1
[M+HCOO]- 389.15790 200.3
[M+CH3COO]- 403.17355 189.7
[M+Na-2H]- 365.13437 181.2
[M]+ 344.15915 184.1
[M]- 344.16025 184.1
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