6-thioguanine-monophosphate (C10H14N5O7PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H14N5O7PS/c11-10-13-6-2(7(24)14-10)12-1-15(6)8-4(17)3(16)5(22-8)9(18)23(19,20)21/h1,3-5,8-9,16-18H,(H2,19,20,21)(H3,11,13,14,24)/t3?,4?,5-,8+,9?/m0/s1

InChIKey

KKXKRNQZAXJSED-BQGLTYQTSA-N

Compound name

[[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid

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]+	380.042436	178.5
[M+Na]+	402.024378	185.6
[M-H]-	378.027884	174.8
[M+NH4]+	397.068983	184.8
[M+K]+	417.998318	183.1
[M+H-H2O]+	362.032420	171.3
[M+HCOO]-	424.033361	188.6
[M+CH3COO]-	438.049011	205.8
[M+Na-2H]-	400.009826	174.6
[M]+	379.03461142	177.5
[M]-	379.03570858	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.042436

178.5

[M+Na]+

402.024378

185.6

[M-H]-

378.027884

174.8

[M+NH4]+

397.068983

184.8

[M+K]+

417.998318

183.1

[M+H-H2O]+

362.032420

171.3

[M+HCOO]-

424.033361

188.6

[M+CH3COO]-

438.049011

205.8

[M+Na-2H]-

400.009826

174.6

[M]+

379.03461142

177.5

[M]-

379.03570858

177.5

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

6-thioguanine-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe