Nsc677607 (C14H20N6O5)

Structural Information

Molecular Formula

SMILES

CCNC(=O)CC1=NC2=C(N=CN=C2N1C3[C@@H]([C@H]([C@H](O3)CO)O)O)N

InChI

InChI=1S/C14H20N6O5/c1-2-16-8(22)3-7-19-9-12(15)17-5-18-13(9)20(7)14-11(24)10(23)6(4-21)25-14/h5-6,10-11,14,21,23-24H,2-4H2,1H3,(H,16,22)(H2,15,17,18)/t6-,10+,11-,14?/m1/s1

InChIKey

AUKMLEBKRXPQHP-OTRQJZJESA-N

Compound name

2-[6-amino-9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-ethylacetamide

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]+	353.156776	180.3
[M+Na]+	375.138718	188.2
[M-H]-	351.142224	181.2
[M+NH4]+	370.183323	188.9
[M+K]+	391.112658	185.3
[M+H-H2O]+	335.146760	172.2
[M+HCOO]-	397.147701	195.3
[M+CH3COO]-	411.163351	212.6
[M+Na-2H]-	373.124166	179.5
[M]+	352.14895142	181.5
[M]-	352.15004858	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.156776

180.3

[M+Na]+

375.138718

188.2

[M-H]-

351.142224

181.2

[M+NH4]+

370.183323

188.9

[M+K]+

391.112658

185.3

[M+H-H2O]+

335.146760

172.2

[M+HCOO]-

397.147701

195.3

[M+CH3COO]-

411.163351

212.6

[M+Na-2H]-

373.124166

179.5

[M]+

352.14895142

181.5

[M]-

352.15004858

181.5

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

Nsc677607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe