PubChemLite - 4-[2,6,8-trioxo-9-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]-3h-purin-7-yl]butylphosphonic acid (C14H23N4O10P)

Structural Information

Molecular Formula

SMILES

C(CCP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C14H23N4O10P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10-/m0/s1

InChIKey

CNGXPMWOYMBCSO-XKSSXDPKSA-N

Compound name

4-[2,6,8-trioxo-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]butylphosphonic 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]+	439.12245	194.9
[M+Na]+	461.10439	199.1
[M-H]-	437.10789	184.3
[M+NH4]+	456.14899	196.4
[M+K]+	477.07833	196.9
[M+H-H2O]+	421.11243	185.9
[M+HCOO]-	483.11337	204.7
[M+CH3COO]-	497.12902	214.2
[M+Na-2H]-	459.08984	191.0
[M]+	438.11462	195.9
[M]-	438.11572	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.12245

194.9

[M+Na]+

461.10439

199.1

[M-H]-

437.10789

184.3

[M+NH4]+

456.14899

196.4

[M+K]+

477.07833

196.9

[M+H-H2O]+

421.11243

185.9

[M+HCOO]-

483.11337

204.7

[M+CH3COO]-

497.12902

214.2

[M+Na-2H]-

459.08984

191.0

[M]+

438.11462

195.9

[M]-

438.11572

195.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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