PubChemLite - Nsc667553 (C24H22N2O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(N(C(=S)C(=C1C2=CC=CO2)C#N)C3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C24H22N2O7S/c1-12(28)17-18(15-8-5-9-32-15)14(10-25)24(34)26(19(17)13-6-3-2-4-7-13)23-22(31)21(30)20(29)16(11-27)33-23/h2-9,16,20-23,27,29-31H,11H2,1H3

InChIKey

GYVNAZBJYGFDPO-UHFFFAOYSA-N

Compound name

5-acetyl-4-(furan-2-yl)-6-phenyl-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]+	483.12206	219.5
[M+Na]+	505.10400	228.9
[M-H]-	481.10750	225.9
[M+NH4]+	500.14860	222.1
[M+K]+	521.07794	223.6
[M+H-H2O]+	465.11204	205.3
[M+HCOO]-	527.11298	223.8
[M+CH3COO]-	541.12863	237.7
[M+Na-2H]-	503.08945	212.6
[M]+	482.11423	216.2
[M]-	482.11533	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.12206

219.5

[M+Na]+

505.10400

228.9

[M-H]-

481.10750

225.9

[M+NH4]+

500.14860

222.1

[M+K]+

521.07794

223.6

[M+H-H2O]+

465.11204

205.3

[M+HCOO]-

527.11298

223.8

[M+CH3COO]-

541.12863

237.7

[M+Na-2H]-

503.08945

212.6

[M]+

482.11423

216.2

[M]-

482.11533

216.2

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

Nsc667553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe