Abacavir-5'-phosphate (C14H25N6O4P)

Structural Information

Molecular Formula

SMILES

C1CC1NC2C3C(N=C(N2)N)N(CN3)[C@@H]4C[C@@H](C=C4)COP(=O)(O)O

InChI

InChI=1S/C14H25N6O4P/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/h1,4,8-13,16-17H,2-3,5-7H2,(H3,15,18,19)(H2,21,22,23)/t8-,10+,11?,12?,13?/m1/s1

InChIKey

HLLZHKDJVDRTDX-MRGDOFHSSA-N

Compound name

[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-1,4,5,6,7,8-hexahydropurin-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]+	373.174756	182.1
[M+Na]+	395.156698	186.2
[M-H]-	371.160204	181.3
[M+NH4]+	390.201303	185.6
[M+K]+	411.130638	179.6
[M+H-H2O]+	355.164740	173.2
[M+HCOO]-	417.165681	196.5
[M+CH3COO]-	431.181331	214.0
[M+Na-2H]-	393.142146	178.6
[M]+	372.16693142	176.7
[M]-	372.16802858	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.174756

182.1

[M+Na]+

395.156698

186.2

[M-H]-

371.160204

181.3

[M+NH4]+

390.201303

185.6

[M+K]+

411.130638

179.6

[M+H-H2O]+

355.164740

173.2

[M+HCOO]-

417.165681

196.5

[M+CH3COO]-

431.181331

214.0

[M+Na-2H]-

393.142146

178.6

[M]+

372.16693142

176.7

[M]-

372.16802858

176.7

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