Lamivudine-diphosphate-ethanolamine (C10H18N4O9P2S)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)OCCN)N2C=CC(=NC2=O)N

InChI

InChI=1S/C10H18N4O9P2S/c11-2-4-20-24(16,17)23-25(18,19)21-5-9-22-8(6-26-9)14-3-1-7(12)13-10(14)15/h1,3,8-9H,2,4-6,11H2,(H,16,17)(H,18,19)(H2,12,13,15)/t8-,9+/m0/s1

InChIKey

XQJQTYOFDGUGLH-DTWKUNHWSA-N

Compound name

[2-aminoethoxy(hydroxy)phosphoryl] [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 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]+	433.034256	180.9
[M+Na]+	455.016198	183.2
[M-H]-	431.019704	179.6
[M+NH4]+	450.060803	186.1
[M+K]+	470.990138	184.5
[M+H-H2O]+	415.024240	168.3
[M+HCOO]-	477.025181	203.2
[M+CH3COO]-	491.040831	221.4
[M+Na-2H]-	453.001646	181.3
[M]+	432.02643142	183.7
[M]-	432.02752858	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.034256

180.9

[M+Na]+

455.016198

183.2

[M-H]-

431.019704

179.6

[M+NH4]+

450.060803

186.1

[M+K]+

470.990138

184.5

[M+H-H2O]+

415.024240

168.3

[M+HCOO]-

477.025181

203.2

[M+CH3COO]-

491.040831

221.4

[M+Na-2H]-

453.001646

181.3

[M]+

432.02643142

183.7

[M]-

432.02752858

183.7

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

Lamivudine-diphosphate-ethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe