PubChemLite - Methyl (2s,3s,4r,5r)-3-[[(2r)-2-amino-3-methylsulfanyl-propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylate (C15H21N7O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)NC(=O)[C@H](CSC)N

InChI

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

InChIKey

RGZCHMZCHLZGDQ-UOSZRHOASA-N

Compound name

methyl (2S,3S,4R,5R)-3-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylate

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	191.7
[M+Na]+	434.12170	198.2
[M-H]-	410.12520	194.6
[M+NH4]+	429.16630	199.1
[M+K]+	450.09564	196.5
[M+H-H2O]+	394.12974	184.2
[M+HCOO]-	456.13068	203.5
[M+CH3COO]-	470.14633	227.2
[M+Na-2H]-	432.10715	188.7
[M]+	411.13193	195.4
[M]-	411.13303	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.13976

191.7

[M+Na]+

434.12170

198.2

[M-H]-

410.12520

194.6

[M+NH4]+

429.16630

199.1

[M+K]+

450.09564

196.5

[M+H-H2O]+

394.12974

184.2

[M+HCOO]-

456.13068

203.5

[M+CH3COO]-

470.14633

227.2

[M+Na-2H]-

432.10715

188.7

[M]+

411.13193

195.4

[M]-

411.13303

195.4

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

Methyl (2s,3s,4r,5r)-3-[[(2r)-2-amino-3-methylsulfanyl-propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe