PubChemLite - (1s)-1-(9-deazaadenin-9-yl)-1,4,5-trideoxy-1,4-imino-5-methylthio-d-ribitol (C12H19N5O2S)

Structural Information

Molecular Formula

SMILES

CSC[C@@H]1[C@H]([C@H]([C@@H](N1)C2=CNC3=C2NC=N[C@H]3N)O)O

InChI

InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1

InChIKey

YLCQGEBEQIBOOJ-XKBJCNPTSA-N

Compound name

(2S,3S,4R,5S)-2-[(4R)-4-amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol

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]+	298.13323	167.1
[M+Na]+	320.11517	174.7
[M-H]-	296.11867	163.7
[M+NH4]+	315.15977	179.2
[M+K]+	336.08911	167.7
[M+H-H2O]+	280.12321	161.3
[M+HCOO]-	342.12415	172.9
[M+CH3COO]-	356.13980	174.8
[M+Na-2H]-	318.10062	162.8
[M]+	297.12540	161.2
[M]-	297.12650	161.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

298.13323

167.1

[M+Na]+

320.11517

174.7

[M-H]-

296.11867

163.7

[M+NH4]+

315.15977

179.2

[M+K]+

336.08911

167.7

[M+H-H2O]+

280.12321

161.3

[M+HCOO]-

342.12415

172.9

[M+CH3COO]-

356.13980

174.8

[M+Na-2H]-

318.10062

162.8

[M]+

297.12540

161.2

[M]-

297.12650

161.2

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

(1s)-1-(9-deazaadenin-9-yl)-1,4,5-trideoxy-1,4-imino-5-methylthio-d-ribitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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