PubChemLite - 5'-carboxy-3',5'-dideoxy-3'-(4-methylthio-2-amino-l-butyramido-n-yl)adenosine (C15H21N7O5S)

Structural Information

Molecular Formula

SMILES

CSCCC(C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N

InChI

InChI=1S/C15H21N7O5S/c1-28-3-2-6(16)13(24)21-7-9(23)14(27-10(7)15(25)26)22-5-20-8-11(17)18-4-19-12(8)22/h4-7,9-10,14,23H,2-3,16H2,1H3,(H,21,24)(H,25,26)(H2,17,18,19)/t6?,7-,9+,10-,14+/m0/s1

InChIKey

XYYGQLHSVMELJP-BBPPFYQOSA-N

Compound name

(2S,3S,4R,5R)-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(6-aminopurin-9-yl)-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]+	412.13976	190.8
[M+Na]+	434.12170	196.7
[M-H]-	410.12520	192.3
[M+NH4]+	429.16630	197.4
[M+K]+	450.09564	194.3
[M+H-H2O]+	394.12974	183.5
[M+HCOO]-	456.13068	201.1
[M+CH3COO]-	470.14633	226.0
[M+Na-2H]-	432.10715	187.6
[M]+	411.13193	192.8
[M]-	411.13303	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13976

190.8

[M+Na]+

434.12170

196.7

[M-H]-

410.12520

192.3

[M+NH4]+

429.16630

197.4

[M+K]+

450.09564

194.3

[M+H-H2O]+

394.12974

183.5

[M+HCOO]-

456.13068

201.1

[M+CH3COO]-

470.14633

226.0

[M+Na-2H]-

432.10715

187.6

[M]+

411.13193

192.8

[M]-

411.13303

192.8

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'-(4-methylthio-2-amino-l-butyramido-n-yl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe