PubChemLite - 3-{2,6,8-trioxo-9-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate (C13H21N4O11P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9-/m0/s1

InChIKey

KPHFGOGGKPGLTM-OOZYFLPDSA-N

Compound name

3-[2,6,8-trioxo-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen 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]+	441.10173	191.2
[M+Na]+	463.08367	195.3
[M-H]-	439.08717	180.7
[M+NH4]+	458.12827	192.4
[M+K]+	479.05761	194.3
[M+H-H2O]+	423.09171	182.1
[M+HCOO]-	485.09265	201.4
[M+CH3COO]-	499.10830	214.0
[M+Na-2H]-	461.06912	188.3
[M]+	440.09390	193.1
[M]-	440.09500	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.10173

191.2

[M+Na]+

463.08367

195.3

[M-H]-

439.08717

180.7

[M+NH4]+

458.12827

192.4

[M+K]+

479.05761

194.3

[M+H-H2O]+

423.09171

182.1

[M+HCOO]-

485.09265

201.4

[M+CH3COO]-

499.10830

214.0

[M+Na-2H]-

461.06912

188.3

[M]+

440.09390

193.1

[M]-

440.09500

193.1

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

3-{2,6,8-trioxo-9-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}propyl dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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