PubChemLite - Schembl6716449 (C24H38N3O11PS2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CN=C(C2=O)C(=O)N)O)O

InChI

InChI=1S/C24H38N3O11PS2/c1-23(2,3)21(32)40-11-9-35-39(34,36-10-12-41-22(33)24(4,5)6)37-13-14-16(28)17(29)20(38-14)27-8-7-26-15(18(25)30)19(27)31/h7-8,14,16-17,20,28-29H,9-13H2,1-6H3,(H2,25,30)/t14-,16-,17-,20-/m1/s1

InChIKey

CMNGRLNNJPLSTB-WVSUBDOOSA-N

Compound name

S-[2-[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

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]+	640.17578	236.1
[M+Na]+	662.15772	233.9
[M-H]-	638.16122	234.7
[M+NH4]+	657.20232	236.8
[M+K]+	678.13166	234.9
[M+H-H2O]+	622.16576	227.1
[M+HCOO]-	684.16670	245.6
[M+CH3COO]-	698.18235	258.9
[M+Na-2H]-	660.14317	234.1
[M]+	639.16795	245.2
[M]-	639.16905	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.17578

236.1

[M+Na]+

662.15772

233.9

[M-H]-

638.16122

234.7

[M+NH4]+

657.20232

236.8

[M+K]+

678.13166

234.9

[M+H-H2O]+

622.16576

227.1

[M+HCOO]-

684.16670

245.6

[M+CH3COO]-

698.18235

258.9

[M+Na-2H]-

660.14317

234.1

[M]+

639.16795

245.2

[M]-

639.16905

245.2

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

Schembl6716449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe