PubChemLite - 130914-71-5 (C19H31N7O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OCC(COC(=O)[C@H](C(C)C)N)OCN1C=NC2=C1N=C(NC2=O)N)N

InChI

InChI=1S/C19H31N7O6/c1-9(2)12(20)17(28)30-5-11(6-31-18(29)13(21)10(3)4)32-8-26-7-23-14-15(26)24-19(22)25-16(14)27/h7,9-13H,5-6,8,20-21H2,1-4H3,(H3,22,24,25,27)/t12-,13-/m0/s1

InChIKey

GXSWPZOKTKSGEB-STQMWFEESA-N

Compound name

[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate

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]+	454.24086	204.1
[M+Na]+	476.22280	206.6
[M-H]-	452.22630	201.8
[M+NH4]+	471.26740	207.8
[M+K]+	492.19674	206.7
[M+H-H2O]+	436.23084	194.8
[M+HCOO]-	498.23178	216.9
[M+CH3COO]-	512.24743	240.6
[M+Na-2H]-	474.20825	198.9
[M]+	453.23303	206.8
[M]-	453.23413	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.24086

204.1

[M+Na]+

476.22280

206.6

[M-H]-

452.22630

201.8

[M+NH4]+

471.26740

207.8

[M+K]+

492.19674

206.7

[M+H-H2O]+

436.23084

194.8

[M+HCOO]-

498.23178

216.9

[M+CH3COO]-

512.24743

240.6

[M+Na-2H]-

474.20825

198.9

[M]+

453.23303

206.8

[M]-

453.23413

206.8

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

130914-71-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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