PubChemLite - 6979-94-8 (C16H19N5O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12-,15-/m1/s1

InChIKey

ULXDFYDZZFYGIY-SDBHATRESA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 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]+	410.13063	188.7
[M+Na]+	432.11257	196.8
[M-H]-	408.11607	192.2
[M+NH4]+	427.15717	196.0
[M+K]+	448.08651	196.6
[M+H-H2O]+	392.12061	180.8
[M+HCOO]-	454.12155	204.0
[M+CH3COO]-	468.13720	222.9
[M+Na-2H]-	430.09802	185.8
[M]+	409.12280	195.4
[M]-	409.12390	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13063

188.7

[M+Na]+

432.11257

196.8

[M-H]-

408.11607

192.2

[M+NH4]+

427.15717

196.0

[M+K]+

448.08651

196.6

[M+H-H2O]+

392.12061

180.8

[M+HCOO]-

454.12155

204.0

[M+CH3COO]-

468.13720

222.9

[M+Na-2H]-

430.09802

185.8

[M]+

409.12280

195.4

[M]-

409.12390

195.4

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

6979-94-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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