PubChemLite - Phosphoadenosine phosphosulfate (C10H15N5O13P2S)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N

InChI

InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

InChIKey

GACDQMDRPRGCTN-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo 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]+	507.99352	198.6
[M+Na]+	529.97546	204.7
[M-H]-	505.97896	192.7
[M+NH4]+	525.02006	198.8
[M+K]+	545.94940	200.1
[M+H-H2O]+	489.98350	184.5
[M+HCOO]-	551.98444	201.4
[M+CH3COO]-	566.00009	227.2
[M+Na-2H]-	527.96091	192.2
[M]+	506.98569	195.5
[M]-	506.98679	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.99352

198.6

[M+Na]+

529.97546

204.7

[M-H]-

505.97896

192.7

[M+NH4]+

525.02006

198.8

[M+K]+

545.94940

200.1

[M+H-H2O]+

489.98350

184.5

[M+HCOO]-

551.98444

201.4

[M+CH3COO]-

566.00009

227.2

[M+Na-2H]-

527.96091

192.2

[M]+

506.98569

195.5

[M]-

506.98679

195.5

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

Phosphoadenosine phosphosulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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