5-phosphorylribose-1-pyrophosphate (C5H13O14P3)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O

InChI

InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1

InChIKey

PQGCEDQWHSBAJP-SOOFDHNKSA-N

Compound name

[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] 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]+	390.959076	179.4
[M+Na]+	412.941018	178.7
[M-H]-	388.944524	183.9
[M+NH4]+	407.985623	178.2
[M+K]+	428.914958	165.3
[M+H-H2O]+	372.949060	153.5
[M+HCOO]-	434.950001	201.7
[M+CH3COO]-	448.965651	202.0
[M+Na-2H]-	410.926466	161.2
[M]+	389.95125142	175.6
[M]-	389.95234858	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.959076

179.4

[M+Na]+

412.941018

178.7

[M-H]-

388.944524

183.9

[M+NH4]+

407.985623

178.2

[M+K]+

428.914958

165.3

[M+H-H2O]+

372.949060

153.5

[M+HCOO]-

434.950001

201.7

[M+CH3COO]-

448.965651

202.0

[M+Na-2H]-

410.926466

161.2

[M]+

389.95125142

175.6

[M]-

389.95234858

175.6

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

5-phosphorylribose-1-pyrophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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