PubChemLite - Maribavir (C15H19Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)Cl)Cl

InChI

InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)/t11-,12-,13-,14-/m0/s1

InChIKey

KJFBVJALEQWJBS-XUXIUFHCSA-N

Compound name

(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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]+	376.08254	184.9
[M+Na]+	398.06448	195.2
[M-H]-	374.06798	187.7
[M+NH4]+	393.10908	197.6
[M+K]+	414.03842	189.8
[M+H-H2O]+	358.07252	179.8
[M+HCOO]-	420.07346	191.7
[M+CH3COO]-	434.08911	212.4
[M+Na-2H]-	396.04993	181.9
[M]+	375.07471	189.8
[M]-	375.07581	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.08254

184.9

[M+Na]+

398.06448

195.2

[M-H]-

374.06798

187.7

[M+NH4]+

393.10908

197.6

[M+K]+

414.03842

189.8

[M+H-H2O]+

358.07252

179.8

[M+HCOO]-

420.07346

191.7

[M+CH3COO]-

434.08911

212.4

[M+Na-2H]-

396.04993

181.9

[M]+

375.07471

189.8

[M]-

375.07581

189.8

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

Maribavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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