PubChemLite - Dineca (C12H14N8O8)

Structural Information

Molecular Formula

SMILES

CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O[N+](=O)[O-])O[N+](=O)[O-]

InChI

InChI=1S/C12H14N8O8/c1-2-14-11(21)7-6(27-19(22)23)8(28-20(24)25)12(26-7)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12-/m1/s1

InChIKey

CHMXERRSDPKARP-BSFVXNEUSA-N

Compound name

[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(ethylcarbamoyl)-4-nitrooxyoxolan-3-yl] nitrate

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]+	399.10072	178.7
[M+Na]+	421.08266	181.9
[M-H]-	397.08616	183.3
[M+NH4]+	416.12726	183.9
[M+K]+	437.05660	173.8
[M+H-H2O]+	381.09070	177.5
[M+HCOO]-	443.09164	199.1
[M+CH3COO]-	457.10729	211.8
[M+Na-2H]-	419.06811	188.8
[M]+	398.09289	177.4
[M]-	398.09399	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.10072

178.7

[M+Na]+

421.08266

181.9

[M-H]-

397.08616

183.3

[M+NH4]+

416.12726

183.9

[M+K]+

437.05660

173.8

[M+H-H2O]+

381.09070

177.5

[M+HCOO]-

443.09164

199.1

[M+CH3COO]-

457.10729

211.8

[M+Na-2H]-

419.06811

188.8

[M]+

398.09289

177.4

[M]-

398.09399

177.4

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

Dineca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe