CID 441300

Abacavir

Structural Information

Molecular Formula
C14H18N6O
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO
InChI
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
InChIKey
MCGSCOLBFJQGHM-SCZZXKLOSA-N
Compound name
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2278
References

45708
Patents

286.1542 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16148 165.6
[M+Na]+ 309.14342 178.2
[M+NH4]+ 304.18802 172.7
[M+K]+ 325.11736 177.6
[M-H]- 285.14692 175.6
[M+Na-2H]- 307.12887 173.9
[M]+ 286.15365 171.0
[M]- 286.15475 171.0
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