Abacavir (C14H18N6O)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.161476	167.1
[M+Na]+	309.143418	178.2
[M-H]-	285.146924	172.7
[M+NH4]+	304.188023	176.3
[M+K]+	325.117358	170.3
[M+H-H2O]+	269.151460	158.6
[M+HCOO]-	331.152401	188.2
[M+CH3COO]-	345.168051	177.6
[M+Na-2H]-	307.128866	169.5
[M]+	286.15365142	168.8
[M]-	286.15474858	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.161476

167.1

[M+Na]+

309.143418

178.2

[M-H]-

285.146924

172.7

[M+NH4]+

304.188023

176.3

[M+K]+

325.117358

170.3

[M+H-H2O]+

269.151460

158.6

[M+HCOO]-

331.152401

188.2

[M+CH3COO]-

345.168051

177.6

[M+Na-2H]-

307.128866

169.5

[M]+

286.15365142

168.8

[M]-

286.15474858

168.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Abacavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe