PubChemLite - Chembl179813 (C24H38N5O9PS2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O

InChI

InChI=1S/C24H38N5O9PS2/c1-23(2,3)20(32)40-9-7-35-39(34,36-8-10-41-21(33)24(4,5)6)37-12-14-11-15(30)19(38-14)29-13-26-16-17(29)27-22(25)28-18(16)31/h13-15,19,30H,7-12H2,1-6H3,(H3,25,27,28,31)/t14-,15+,19+/m0/s1

InChIKey

LMZLOQAFLYMFCM-QMTMVMCOSA-N

Compound name

S-[2-[[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-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]+	636.19218	240.4
[M+Na]+	658.17412	241.1
[M-H]-	634.17762	239.4
[M+NH4]+	653.21872	239.1
[M+K]+	674.14806	241.3
[M+H-H2O]+	618.18216	233.1
[M+HCOO]-	680.18310	244.6
[M+CH3COO]-	694.19875	256.7
[M+Na-2H]-	656.15957	238.8
[M]+	635.18435	249.8
[M]-	635.18545	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.19218

240.4

[M+Na]+

658.17412

241.1

[M-H]-

634.17762

239.4

[M+NH4]+

653.21872

239.1

[M+K]+

674.14806

241.3

[M+H-H2O]+

618.18216

233.1

[M+HCOO]-

680.18310

244.6

[M+CH3COO]-

694.19875

256.7

[M+Na-2H]-

656.15957

238.8

[M]+

635.18435

249.8

[M]-

635.18545

249.8

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

Chembl179813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe