PubChemLite - 2-amino-4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-butyric acid ethyl ester (C17H25N5O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)N

InChI

InChI=1S/C17H25N5O5S/c1-2-26-17(25)10(18)4-6-28-7-11-12(23)13(24)16(27-11)22-5-3-9-14(19)20-8-21-15(9)22/h3,5,8,10-13,16,23-24H,2,4,6-7,18H2,1H3,(H2,19,20,21)/t10?,11-,12-,13-,16-/m1/s1

InChIKey

JVNPXBJTSIBIRB-WJCKVMGOSA-N

Compound name

ethyl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate

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]+	412.16493	193.5
[M+Na]+	434.14687	199.7
[M-H]-	410.15037	195.6
[M+NH4]+	429.19147	202.0
[M+K]+	450.12081	196.8
[M+H-H2O]+	394.15491	186.5
[M+HCOO]-	456.15585	204.2
[M+CH3COO]-	470.17150	222.9
[M+Na-2H]-	432.13232	189.3
[M]+	411.15710	197.6
[M]-	411.15820	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.16493

193.5

[M+Na]+

434.14687

199.7

[M-H]-

410.15037

195.6

[M+NH4]+

429.19147

202.0

[M+K]+

450.12081

196.8

[M+H-H2O]+

394.15491

186.5

[M+HCOO]-

456.15585

204.2

[M+CH3COO]-

470.17150

222.9

[M+Na-2H]-

432.13232

189.3

[M]+

411.15710

197.6

[M]-

411.15820

197.6

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

2-amino-4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-butyric acid ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe