PubChemLite - (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (C15H21N5O5S)

Structural Information

Molecular Formula

SMILES

C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O

InChI

InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/t8-,9+,10+,11+,14+/m0/s1

InChIKey

VIRPSVXGKGPXDV-NDXSAKOMSA-N

Compound name

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic 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]+	384.13362	186.7
[M+Na]+	406.11556	192.4
[M+NH4]+	401.16016	189.6
[M+K]+	422.08950	193.7
[M-H]-	382.11906	186.8
[M+Na-2H]-	404.10101	185.4
[M]+	383.12579	187.2
[M]-	383.12689	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.13362

186.7

[M+Na]+

406.11556

192.4

[M+NH4]+

401.16016

189.6

[M+K]+

422.08950

193.7

[M-H]-

382.11906

186.8

[M+Na-2H]-

404.10101

185.4

[M]+

383.12579

187.2

[M]-

383.12689

187.2

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

(2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe