PubChemLite - 5-[2,6,8-trioxo-9-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]pentylphosphonic acid (C15H25N4O10P)

Structural Information

Molecular Formula

SMILES

C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O)CCP(=O)(O)O

InChI

InChI=1S/C15H25N4O10P/c20-7-9(22)11(23)8(21)6-19-12-10(13(24)17-14(25)16-12)18(15(19)26)4-2-1-3-5-30(27,28)29/h8-9,11,20-23H,1-7H2,(H2,27,28,29)(H2,16,17,24,25)/t8-,9+,11-/m0/s1

InChIKey

WUPDPTNPCFCGPS-NGZCFLSTSA-N

Compound name

5-[2,6,8-trioxo-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]pentylphosphonic 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]+	453.13811	199.1
[M+Na]+	475.12005	202.8
[M-H]-	451.12355	188.3
[M+NH4]+	470.16465	199.9
[M+K]+	491.09399	200.5
[M+H-H2O]+	435.12809	189.9
[M+HCOO]-	497.12903	208.5
[M+CH3COO]-	511.14468	217.1
[M+Na-2H]-	473.10550	194.8
[M]+	452.13028	200.4
[M]-	452.13138	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13811

199.1

[M+Na]+

475.12005

202.8

[M-H]-

451.12355

188.3

[M+NH4]+

470.16465

199.9

[M+K]+

491.09399

200.5

[M+H-H2O]+

435.12809

189.9

[M+HCOO]-

497.12903

208.5

[M+CH3COO]-

511.14468

217.1

[M+Na-2H]-

473.10550

194.8

[M]+

452.13028

200.4

[M]-

452.13138

200.4

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

5-[2,6,8-trioxo-9-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]pentylphosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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