PubChemLite - 5'-carboxy-3',5'-dideoxy-3'-(2-thienyl-1-aminoacetamido-n-yl)adenosine (C17H19N7O5S)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)CC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N

InChI

InChI=1S/C17H19N7O5S/c18-8(4-7-2-1-3-30-7)15(26)23-9-11(25)16(29-12(9)17(27)28)24-6-22-10-13(19)20-5-21-14(10)24/h1-3,5-6,8-9,11-12,16,25H,4,18H2,(H,23,26)(H,27,28)(H2,19,20,21)/t8?,9-,11+,12-,16+/m0/s1

InChIKey

LZYDFLKGUIYTBA-BGTDYQMFSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2-amino-3-thiophen-2-ylpropanoyl)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]+	434.12413	192.0
[M+Na]+	456.10607	198.1
[M-H]-	432.10957	198.0
[M+NH4]+	451.15067	199.3
[M+K]+	472.08001	196.2
[M+H-H2O]+	416.11411	185.6
[M+HCOO]-	478.11505	204.3
[M+CH3COO]-	492.13070	199.9
[M+Na-2H]-	454.09152	188.1
[M]+	433.11630	193.9
[M]-	433.11740	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.12413

192.0

[M+Na]+

456.10607

198.1

[M-H]-

432.10957

198.0

[M+NH4]+

451.15067

199.3

[M+K]+

472.08001

196.2

[M+H-H2O]+

416.11411

185.6

[M+HCOO]-

478.11505

204.3

[M+CH3COO]-

492.13070

199.9

[M+Na-2H]-

454.09152

188.1

[M]+

433.11630

193.9

[M]-

433.11740

193.9

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

5'-carboxy-3',5'-dideoxy-3'-(2-thienyl-1-aminoacetamido-n-yl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe