PubChemLite - Adenosine 5'-phosphosulfate (C10H14N5O10PS)

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)O)O)N

InChI

InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

InChIKey

IRLPACMLTUPBCL-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-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]+	428.02718	182.0
[M+Na]+	450.00912	188.2
[M-H]-	426.01262	180.6
[M+NH4]+	445.05372	186.9
[M+K]+	465.98306	189.2
[M+H-H2O]+	410.01716	174.4
[M+HCOO]-	472.01810	195.1
[M+CH3COO]-	486.03375	214.4
[M+Na-2H]-	447.99457	184.3
[M]+	427.01935	187.1
[M]-	427.02045	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.02718

182.0

[M+Na]+

450.00912

188.2

[M-H]-

426.01262

180.6

[M+NH4]+

445.05372

186.9

[M+K]+

465.98306

189.2

[M+H-H2O]+

410.01716

174.4

[M+HCOO]-

472.01810

195.1

[M+CH3COO]-

486.03375

214.4

[M+Na-2H]-

447.99457

184.3

[M]+

427.01935

187.1

[M]-

427.02045

187.1

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

Adenosine 5'-phosphosulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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