PubChemLite - Schembl10885338 (C16H24N8O5)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)[C@H](CCCCN)N)O)N

InChI

InChI=1S/C16H24N8O5/c17-4-2-1-3-7(18)14(26)23-8-10(25)15(29-11(8)16(27)28)24-6-22-9-12(19)20-5-21-13(9)24/h5-8,10-11,15,25H,1-4,17-18H2,(H,23,26)(H,27,28)(H2,19,20,21)/t7-,8-,10+,11-,15+/m0/s1

InChIKey

NEDIMDVVXSUXGA-YIGOKEISSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid

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]+	409.19423	191.0
[M+Na]+	431.17617	195.3
[M-H]-	407.17967	192.3
[M+NH4]+	426.22077	196.3
[M+K]+	447.15011	193.7
[M+H-H2O]+	391.18421	181.9
[M+HCOO]-	453.18515	206.1
[M+CH3COO]-	467.20080	231.0
[M+Na-2H]-	429.16162	188.7
[M]+	408.18640	189.3
[M]-	408.18750	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.19423

191.0

[M+Na]+

431.17617

195.3

[M-H]-

407.17967

192.3

[M+NH4]+

426.22077

196.3

[M+K]+

447.15011

193.7

[M+H-H2O]+

391.18421

181.9

[M+HCOO]-

453.18515

206.1

[M+CH3COO]-

467.20080

231.0

[M+Na-2H]-

429.16162

188.7

[M]+

408.18640

189.3

[M]-

408.18750

189.3

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

Schembl10885338

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe