PubChemLite - Sparsomycin (C13H19N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC

InChI

InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1

InChIKey

XKLZIVIOZDNKEQ-CLQLPEFOSA-N

Compound name

(E)-N-[(2S)-1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

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]+	362.08388	176.7
[M+Na]+	384.06582	181.7
[M-H]-	360.06932	172.7
[M+NH4]+	379.11042	184.6
[M+K]+	400.03976	174.2
[M+H-H2O]+	344.07386	169.4
[M+HCOO]-	406.07480	181.4
[M+CH3COO]-	420.09045	206.5
[M+Na-2H]-	382.05127	173.1
[M]+	361.07605	177.9
[M]-	361.07715	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.08388

176.7

[M+Na]+

384.06582

181.7

[M-H]-

360.06932

172.7

[M+NH4]+

379.11042

184.6

[M+K]+

400.03976

174.2

[M+H-H2O]+

344.07386

169.4

[M+HCOO]-

406.07480

181.4

[M+CH3COO]-

420.09045

206.5

[M+Na-2H]-

382.05127

173.1

[M]+

361.07605

177.9

[M]-

361.07715

177.9

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

Sparsomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe