PubChemLite - Isodda-5'-[bis(s-acetyl-2-thioethyl)]phosphate (C18H26N5O6PS2)

Structural Information

Molecular Formula

SMILES

CC(=O)SCCOP(=O)(C[C@H]1C[C@H](CO1)N2C=NC3=C(N=CN=C32)N)OCCSC(=O)C

InChI

InChI=1S/C18H26N5O6PS2/c1-12(24)31-5-3-28-30(26,29-4-6-32-13(2)25)9-15-7-14(8-27-15)23-11-22-16-17(19)20-10-21-18(16)23/h10-11,14-15H,3-9H2,1-2H3,(H2,19,20,21)/t14-,15-/m1/s1

InChIKey

BQPNSXWKLRDAHF-HUUCEWRRSA-N

Compound name

S-[2-[2-acetylsulfanylethoxy-[[(2R,4R)-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl]phosphoryl]oxyethyl] ethanethioate

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]+	504.11348	206.8
[M+Na]+	526.09542	211.7
[M-H]-	502.09892	208.6
[M+NH4]+	521.14002	212.3
[M+K]+	542.06936	210.4
[M+H-H2O]+	486.10346	197.7
[M+HCOO]-	548.10440	218.3
[M+CH3COO]-	562.12005	235.8
[M+Na-2H]-	524.08087	202.2
[M]+	503.10565	215.7
[M]-	503.10675	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.11348

206.8

[M+Na]+

526.09542

211.7

[M-H]-

502.09892

208.6

[M+NH4]+

521.14002

212.3

[M+K]+

542.06936

210.4

[M+H-H2O]+

486.10346

197.7

[M+HCOO]-

548.10440

218.3

[M+CH3COO]-

562.12005

235.8

[M+Na-2H]-

524.08087

202.2

[M]+

503.10565

215.7

[M]-

503.10675

215.7

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

Isodda-5'-[bis(s-acetyl-2-thioethyl)]phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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