PubChemLite - Nsc667551 (C19H20N2O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=S)N1C2C(C(C(C(O2)CO)O)O)O)C#N)C3=CC=CO3)C(=O)C

InChI

InChI=1S/C19H20N2O7S/c1-8-13(9(2)23)14(11-4-3-5-27-11)10(6-20)19(29)21(8)18-17(26)16(25)15(24)12(7-22)28-18/h3-5,12,15-18,22,24-26H,7H2,1-2H3

InChIKey

NMHXNOKAKZGUQM-UHFFFAOYSA-N

Compound name

5-acetyl-4-(furan-2-yl)-6-methyl-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile

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]+	421.10640	200.1
[M+Na]+	443.08834	209.9
[M-H]-	419.09184	204.5
[M+NH4]+	438.13294	205.6
[M+K]+	459.06228	206.4
[M+H-H2O]+	403.09638	187.2
[M+HCOO]-	465.09732	204.8
[M+CH3COO]-	479.11297	227.9
[M+Na-2H]-	441.07379	193.9
[M]+	420.09857	197.7
[M]-	420.09967	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.10640

200.1

[M+Na]+

443.08834

209.9

[M-H]-

419.09184

204.5

[M+NH4]+

438.13294

205.6

[M+K]+

459.06228

206.4

[M+H-H2O]+

403.09638

187.2

[M+HCOO]-

465.09732

204.8

[M+CH3COO]-

479.11297

227.9

[M+Na-2H]-

441.07379

193.9

[M]+

420.09857

197.7

[M]-

420.09967

197.8

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

Nsc667551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe