PubChemLite - Chebi:57985 (C14H19N5O6S)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O

InChI

InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1

InChIKey

VNPWVMVYUSNFAW-WFMPWKQPSA-N

Compound name

(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-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]+	386.11288	186.5
[M+Na]+	408.09482	192.8
[M+NH4]+	403.13942	188.2
[M+K]+	424.06876	194.6
[M-H]-	384.09832	184.6
[M+Na-2H]-	406.08027	184.4
[M]+	385.10505	186.5
[M]-	385.10615	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.11288

186.5

[M+Na]+

408.09482

192.8

[M+NH4]+

403.13942

188.2

[M+K]+

424.06876

194.6

[M-H]-

384.09832

184.6

[M+Na-2H]-

406.08027

184.4

[M]+

385.10505

186.5

[M]-

385.10615

186.5

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

Chebi:57985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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