Thioguanine-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)S)N=C(NC2=O)N

InChI

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

InChIKey

WMZZSTIJXUGJNH-UUOKFMHZSA-N

Compound name

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-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	187.6
[M+Na]+	481.990718	192.0
[M-H]-	457.994224	183.8
[M+NH4]+	477.035323	190.9
[M+K]+	497.964658	193.4
[M+H-H2O]+	441.998760	177.6
[M+HCOO]-	503.999701	203.9
[M+CH3COO]-	518.015351	221.0
[M+Na-2H]-	479.976166	191.6
[M]+	459.00095142	190.7
[M]-	459.00204858	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.008776

187.6

[M+Na]+

481.990718

192.0

[M-H]-

457.994224

183.8

[M+NH4]+

477.035323

190.9

[M+K]+

497.964658

193.4

[M+H-H2O]+

441.998760

177.6

[M+HCOO]-

503.999701

203.9

[M+CH3COO]-

518.015351

221.0

[M+Na-2H]-

479.976166

191.6

[M]+

459.00095142

190.7

[M]-

459.00204858

190.7

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

Thioguanine-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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