PubChemLite - Alpha-d-ribose 1-methylphosphonate 5-triphosphate (C6H16O16P4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1

InChIKey

UXNHAIRVTPGNPL-KVTDHHQDSA-N

Compound name

[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]oxy-methylphosphinic 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]+	468.94615	204.9
[M+Na]+	490.92809	202.6
[M-H]-	466.93159	212.0
[M+NH4]+	485.97269	206.9
[M+K]+	506.90203	189.8
[M+H-H2O]+	450.93613	171.2
[M+HCOO]-	512.93707	226.9
[M+CH3COO]-	526.95272	217.1
[M+Na-2H]-	488.91354	180.2
[M]+	467.93832	204.3
[M]-	467.93942	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.94615

204.9

[M+Na]+

490.92809

202.6

[M-H]-

466.93159

212.0

[M+NH4]+

485.97269

206.9

[M+K]+

506.90203

189.8

[M+H-H2O]+

450.93613

171.2

[M+HCOO]-

512.93707

226.9

[M+CH3COO]-

526.95272

217.1

[M+Na-2H]-

488.91354

180.2

[M]+

467.93832

204.3

[M]-

467.93942

204.3

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

Alpha-d-ribose 1-methylphosphonate 5-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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