6-thioguanosine diphosphate (C10H15N5O10P2S)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=S)N

InChI

InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(28)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,28)/t3-,5-,6-,9-/m1/s1

InChIKey

IUTNWRFYTFZSEK-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

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]+	460.008776	188.5
[M+Na]+	481.990718	192.3
[M-H]-	457.994224	183.3
[M+NH4]+	477.035323	191.0
[M+K]+	497.964658	193.1
[M+H-H2O]+	441.998760	178.6
[M+HCOO]-	503.999701	203.2
[M+CH3COO]-	518.015351	219.4
[M+Na-2H]-	479.976166	191.8
[M]+	459.00095142	196.3
[M]-	459.00204858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.008776

188.5

[M+Na]+

481.990718

192.3

[M-H]-

457.994224

183.3

[M+NH4]+

477.035323

191.0

[M+K]+

497.964658

193.1

[M+H-H2O]+

441.998760

178.6

[M+HCOO]-

503.999701

203.2

[M+CH3COO]-

518.015351

219.4

[M+Na-2H]-

479.976166

191.8

[M]+

459.00095142

196.3

[M]-

459.00204858

196.3

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

6-thioguanosine diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe