PubChemLite - Thioguanine triphosphate (C5N5O13P3S)

Structural Information

Molecular Formula

C₅N₅O₁₃P₃S

SMILES

C12=C3N=C4N1OP(=O)(O4)ON5C(=NC2=O)N3S678(OP(=O)(O5)O6)OP(=O)(O7)O8

InChI

InChI=1S/C5N5O13P3S/c11-3-1-2-6-5-8(1)16-24(12,15-5)17-10-4(7-3)9(2)27(19-25(13,18-10)20-27)21-26(14,22-27)23-27

InChIKey

ROXQOGSLNMCLOI-UHFFFAOYSA-N

Compound name

1',3,9'-trioxospiro[2,4,5-trioxa-1lambda6-thia-3lambda5-phosphabicyclo[1.1.1]pentane-1,7'-2,8,10,17,18,19-hexaoxa-7lambda6-thia-4,6,11,13,16-pentaza-1lambda5,9lambda5-diphosphahexacyclo[9.6.1.17,9.03,16.05,15.06,12]nonadeca-3,5(15),12-triene]-14'-one

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]+	463.84990	215.9
[M+Na]+	485.83184	216.3
[M-H]-	461.83534	216.1
[M+NH4]+	480.87644	216.1
[M+K]+	501.80578	216.2
[M+H-H2O]+	445.83988	215.9
[M+HCOO]-	507.84082	216.1
[M+CH3COO]-	521.85647	216.2
[M+Na-2H]-	483.81729	216.2
[M]+	462.84207	216.1
[M]-	462.84317	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.84990

215.9

[M+Na]+

485.83184

216.3

[M-H]-

461.83534

216.1

[M+NH4]+

480.87644

216.1

[M+K]+

501.80578

216.2

[M+H-H2O]+

445.83988

215.9

[M+HCOO]-

507.84082

216.1

[M+CH3COO]-

521.85647

216.2

[M+Na-2H]-

483.81729

216.2

[M]+

462.84207

216.1

[M]-

462.84317

216.1

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

Thioguanine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe