PubChemLite - Bis(dte)pmea (C16H28N5O6PS4)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(OCCSSCCO)OCCSSCCO)N

InChI

InChI=1S/C16H28N5O6PS4/c17-15-14-16(19-11-18-15)21(12-20-14)1-4-25-13-28(24,26-5-9-31-29-7-2-22)27-6-10-32-30-8-3-23/h11-12,22-23H,1-10,13H2,(H2,17,18,19)

InChIKey

PWYDCDRMGVUTFV-UHFFFAOYSA-N

Compound name

2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-hydroxyethyldisulfanyl)ethoxy]phosphoryl]oxyethyldisulfanyl]ethanol

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]+	546.07328	195.1
[M+Na]+	568.05522	198.4
[M-H]-	544.05872	187.3
[M+NH4]+	563.09982	197.0
[M+K]+	584.02916	189.6
[M+H-H2O]+	528.06326	186.4
[M+HCOO]-	590.06420	197.0
[M+CH3COO]-	604.07985	236.3
[M+Na-2H]-	566.04067	196.9
[M]+	545.06545	201.0
[M]-	545.06655	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.07328

195.1

[M+Na]+

568.05522

198.4

[M-H]-

544.05872

187.3

[M+NH4]+

563.09982

197.0

[M+K]+

584.02916

189.6

[M+H-H2O]+

528.06326

186.4

[M+HCOO]-

590.06420

197.0

[M+CH3COO]-

604.07985

236.3

[M+Na-2H]-

566.04067

196.9

[M]+

545.06545

201.0

[M]-

545.06655

201.0

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

Bis(dte)pmea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe