PubChemLite - Chembl179693 (C25H39N4O9PS2)

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=CC3=C2N=C(NC3=O)N)O

InChI

InChI=1S/C25H39N4O9PS2/c1-24(2,3)21(32)40-11-9-35-39(34,36-10-12-41-22(33)25(4,5)6)37-14-15-13-17(30)20(38-15)29-8-7-16-18(29)27-23(26)28-19(16)31/h7-8,15,17,20,30H,9-14H2,1-6H3,(H3,26,27,28,31)/t15-,17+,20+/m0/s1

InChIKey

VMKMZWQVNIPHFN-XAUMDUMWSA-N

Compound name

S-[2-[[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-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]+	635.19692	241.7
[M+Na]+	657.17886	242.1
[M-H]-	633.18236	241.4
[M+NH4]+	652.22346	241.6
[M+K]+	673.15280	242.2
[M+H-H2O]+	617.18690	234.5
[M+HCOO]-	679.18784	246.7
[M+CH3COO]-	693.20349	256.9
[M+Na-2H]-	655.16431	239.9
[M]+	634.18909	251.3
[M]-	634.19019	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.19692

241.7

[M+Na]+

657.17886

242.1

[M-H]-

633.18236

241.4

[M+NH4]+

652.22346

241.6

[M+K]+

673.15280

242.2

[M+H-H2O]+

617.18690

234.5

[M+HCOO]-

679.18784

246.7

[M+CH3COO]-

693.20349

256.9

[M+Na-2H]-

655.16431

239.9

[M]+

634.18909

251.3

[M]-

634.19019

251.3

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

Chembl179693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe