PubChemLite - Nsc667548 (C21H21ClN2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21ClN2O6S/c1-9-15(10(2)26)16(11-3-5-12(22)6-4-11)13(7-23)21(31)24(9)20-19(29)18(28)17(27)14(8-25)30-20/h3-6,14,17-20,25,27-29H,8H2,1-2H3

InChIKey

YCRUDLAZLLCJBC-UHFFFAOYSA-N

Compound name

5-acetyl-4-(4-chlorophenyl)-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]+	465.08815	208.5
[M+Na]+	487.07009	218.9
[M-H]-	463.07359	212.3
[M+NH4]+	482.11469	213.1
[M+K]+	503.04403	212.7
[M+H-H2O]+	447.07813	195.8
[M+HCOO]-	509.07907	208.5
[M+CH3COO]-	523.09472	235.2
[M+Na-2H]-	485.05554	202.1
[M]+	464.08032	206.6
[M]-	464.08142	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.08815

208.5

[M+Na]+

487.07009

218.9

[M-H]-

463.07359

212.3

[M+NH4]+

482.11469

213.1

[M+K]+

503.04403

212.7

[M+H-H2O]+

447.07813

195.8

[M+HCOO]-

509.07907

208.5

[M+CH3COO]-

523.09472

235.2

[M+Na-2H]-

485.05554

202.1

[M]+

464.08032

206.6

[M]-

464.08142

206.6

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

Nsc667548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe