Abacavir hydroxyacetate (C16H20N6O3)

Structural Information

Molecular Formula

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

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]+	345.166976	180.5
[M+Na]+	367.148918	190.1
[M-H]-	343.152424	186.0
[M+NH4]+	362.193523	187.1
[M+K]+	383.122858	182.9
[M+H-H2O]+	327.156960	172.1
[M+HCOO]-	389.157901	200.3
[M+CH3COO]-	403.173551	189.7
[M+Na-2H]-	365.134366	181.2
[M]+	344.15915142	184.1
[M]-	344.16024858	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.166976

180.5

[M+Na]+

367.148918

190.1

[M-H]-

343.152424

186.0

[M+NH4]+

362.193523

187.1

[M+K]+

383.122858

182.9

[M+H-H2O]+

327.156960

172.1

[M+HCOO]-

389.157901

200.3

[M+CH3COO]-

403.173551

189.7

[M+Na-2H]-

365.134366

181.2

[M]+

344.15915142

184.1

[M]-

344.16024858

184.1

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

Abacavir hydroxyacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe