PubChemLite - 1h-purine-1-acetic acid, 9-[(2r,5s)-5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2-furanyl]-6,9-dihydro-6-oxo-, phenylmethyl ester (C25H34N4O5Si)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C2N=CN(C3=O)CC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C25H34N4O5Si/c1-25(2,3)35(4,5)33-15-19-11-12-20(34-19)29-17-26-22-23(29)27-16-28(24(22)31)13-21(30)32-14-18-9-7-6-8-10-18/h6-10,16-17,19-20H,11-15H2,1-5H3/t19-,20+/m0/s1

InChIKey

FLJJOTMACZNRGJ-VQTJNVASSA-N

Compound name

benzyl 2-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxopurin-1-yl]acetate

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]+	499.23714	220.7
[M+Na]+	521.21908	226.6
[M-H]-	497.22258	227.4
[M+NH4]+	516.26368	225.8
[M+K]+	537.19302	224.1
[M+H-H2O]+	481.22712	210.8
[M+HCOO]-	543.22806	232.5
[M+CH3COO]-	557.24371	236.4
[M+Na-2H]-	519.20453	220.1
[M]+	498.22931	227.8
[M]-	498.23041	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23714

220.7

[M+Na]+

521.21908

226.6

[M-H]-

497.22258

227.4

[M+NH4]+

516.26368

225.8

[M+K]+

537.19302

224.1

[M+H-H2O]+

481.22712

210.8

[M+HCOO]-

543.22806

232.5

[M+CH3COO]-

557.24371

236.4

[M+Na-2H]-

519.20453

220.1

[M]+

498.22931

227.8

[M]-

498.23041

227.8

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

1h-purine-1-acetic acid, 9-[(2r,5s)-5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2-furanyl]-6,9-dihydro-6-oxo-, phenylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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