Lamivudine-triphosphate (C8H14N3O12P3S)

Structural Information

Molecular Formula

SMILES

C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

InChI

InChI=1S/C8H14N3O12P3S/c9-5-1-2-11(8(12)10-5)6-4-27-7(21-6)3-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H2,9,10,12)(H2,13,14,15)

InChIKey

YLEQMGZZMCJKCN-UHFFFAOYSA-N

Compound name

[[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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]+	469.958376	179.6
[M+Na]+	491.940318	180.1
[M-H]-	467.943824	175.3
[M+NH4]+	486.984923	182.2
[M+K]+	507.914258	183.9
[M+H-H2O]+	451.948360	165.7
[M+HCOO]-	513.949301	203.1
[M+CH3COO]-	527.964951	220.9
[M+Na-2H]-	489.925766	183.6
[M]+	468.95055142	182.2
[M]-	468.95164858	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.958376

179.6

[M+Na]+

491.940318

180.1

[M-H]-

467.943824

175.3

[M+NH4]+

486.984923

182.2

[M+K]+

507.914258

183.9

[M+H-H2O]+

451.948360

165.7

[M+HCOO]-

513.949301

203.1

[M+CH3COO]-

527.964951

220.9

[M+Na-2H]-

489.925766

183.6

[M]+

468.95055142

182.2

[M]-

468.95164858

182.2

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

Lamivudine-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe