PubChemLite - Atovaquone prodrug (C27H29ClN2O4)

Structural Information

Molecular Formula

SMILES

CNCCN(C)C(=O)OC1=C(C(=O)C2=CC=CC=C2C1=O)C3CCC(CC3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H29ClN2O4/c1-29-15-16-30(2)27(33)34-26-23(24(31)21-5-3-4-6-22(21)25(26)32)19-9-7-17(8-10-19)18-11-13-20(28)14-12-18/h3-6,11-14,17,19,29H,7-10,15-16H2,1-2H3

InChIKey

CFTSAPVCXLZXDV-UHFFFAOYSA-N

Compound name

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

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]+	481.18886	216.1
[M+Na]+	503.17080	220.1
[M-H]-	479.17430	226.3
[M+NH4]+	498.21540	225.1
[M+K]+	519.14474	214.9
[M+H-H2O]+	463.17884	205.8
[M+HCOO]-	525.17978	229.3
[M+CH3COO]-	539.19543	245.7
[M+Na-2H]-	501.15625	213.6
[M]+	480.18103	217.5
[M]-	480.18213	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.18886

216.1

[M+Na]+

503.17080

220.1

[M-H]-

479.17430

226.3

[M+NH4]+

498.21540

225.1

[M+K]+

519.14474

214.9

[M+H-H2O]+

463.17884

205.8

[M+HCOO]-

525.17978

229.3

[M+CH3COO]-

539.19543

245.7

[M+Na-2H]-

501.15625

213.6

[M]+

480.18103

217.5

[M]-

480.18213

217.5

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

Atovaquone prodrug

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe