PubChemLite - Abacavir 5'-phosphate (C14H19N6O4P)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP(=O)(O)O

InChI

InChI=1S/C14H19N6O4P/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-24-25(21,22)23/h1,4,7-10H,2-3,5-6H2,(H2,21,22,23)(H3,15,17,18,19)/t8-,10+/m1/s1

InChIKey

YQBOXVWMECPEJS-SCZZXKLOSA-N

Compound name

[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl dihydrogen phosphate

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]+	367.12782	182.1
[M+Na]+	389.10976	190.6
[M-H]-	365.11326	185.4
[M+NH4]+	384.15436	187.4
[M+K]+	405.08370	184.4
[M+H-H2O]+	349.11780	172.4
[M+HCOO]-	411.11874	204.8
[M+CH3COO]-	425.13439	216.3
[M+Na-2H]-	387.09521	182.2
[M]+	366.11999	184.9
[M]-	366.12109	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.12782

182.1

[M+Na]+

389.10976

190.6

[M-H]-

365.11326

185.4

[M+NH4]+

384.15436

187.4

[M+K]+

405.08370

184.4

[M+H-H2O]+

349.11780

172.4

[M+HCOO]-

411.11874

204.8

[M+CH3COO]-

425.13439

216.3

[M+Na-2H]-

387.09521

182.2

[M]+

366.11999

184.9

[M]-

366.12109

184.9

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

Abacavir 5'-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe