Molnupiravir (C13H19N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O

InChI

InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1

InChIKey

HTNPEHXGEKVIHG-QCNRFFRDSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate

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]+	330.129576	171.9
[M+Na]+	352.111518	178.0
[M-H]-	328.115024	173.4
[M+NH4]+	347.156123	181.2
[M+K]+	368.085458	177.3
[M+H-H2O]+	312.119560	164.1
[M+HCOO]-	374.120501	187.0
[M+CH3COO]-	388.136151	204.8
[M+Na-2H]-	350.096966	170.6
[M]+	329.12175142	173.2
[M]-	329.12284858	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.129576

171.9

[M+Na]+

352.111518

178.0

[M-H]-

328.115024

173.4

[M+NH4]+

347.156123

181.2

[M+K]+

368.085458

177.3

[M+H-H2O]+

312.119560

164.1

[M+HCOO]-

374.120501

187.0

[M+CH3COO]-

388.136151

204.8

[M+Na-2H]-

350.096966

170.6

[M]+

329.12175142

173.2

[M]-

329.12284858

173.2

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

Molnupiravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe