PubChemLite - Neca (C12H16N6O4)

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)O

InChI

InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1

InChIKey

JADDQZYHOWSFJD-FLNNQWSLSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

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]+	309.13058	168.4
[M+Na]+	331.11252	177.2
[M-H]-	307.11602	170.5
[M+NH4]+	326.15712	179.3
[M+K]+	347.08646	174.6
[M+H-H2O]+	291.12056	160.1
[M+HCOO]-	353.12150	185.5
[M+CH3COO]-	367.13715	204.9
[M+Na-2H]-	329.09797	169.4
[M]+	308.12275	168.9
[M]-	308.12385	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.13058

168.4

[M+Na]+

331.11252

177.2

[M-H]-

307.11602

170.5

[M+NH4]+

326.15712

179.3

[M+K]+

347.08646

174.6

[M+H-H2O]+

291.12056

160.1

[M+HCOO]-

353.12150

185.5

[M+CH3COO]-

367.13715

204.9

[M+Na-2H]-

329.09797

169.4

[M]+

308.12275

168.9

[M]-

308.12385

168.9

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

Neca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe