CID 56927907

Abacavir carboxylate

Structural Information

Molecular Formula
C14H16N6O2
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)C(=O)O
InChI
InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1
InChIKey
OCSMNHMMTKMVCP-APPZFPTMSA-N
Compound name
(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

300.13348 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14076 170.0
[M+Na]+ 323.12270 180.7
[M-H]- 299.12620 175.8
[M+NH4]+ 318.16730 178.4
[M+K]+ 339.09664 173.3
[M+H-H2O]+ 283.13074 161.8
[M+HCOO]- 345.13168 190.3
[M+CH3COO]- 359.14733 180.1
[M+Na-2H]- 321.10815 171.4
[M]+ 300.13293 171.8
[M]- 300.13403 171.8
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

patents stripe