PubChemLite - Nsc667549 (C26H23ClN2O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(N(C(=S)C(=C1C2=CC=C(C=C2)Cl)C#N)C3C(C(C(C(O3)CO)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C26H23ClN2O6S/c1-13(31)19-20(14-7-9-16(27)10-8-14)17(11-28)26(36)29(21(19)15-5-3-2-4-6-15)25-24(34)23(33)22(32)18(12-30)35-25/h2-10,18,22-25,30,32-34H,12H2,1H3

InChIKey

DBCGVOVTFXWQQV-UHFFFAOYSA-N

Compound name

5-acetyl-4-(4-chlorophenyl)-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]+	527.10384	227.9
[M+Na]+	549.08578	237.8
[M-H]-	525.08928	233.5
[M+NH4]+	544.13038	229.5
[M+K]+	565.05972	230.0
[M+H-H2O]+	509.09382	213.5
[M+HCOO]-	571.09476	227.5
[M+CH3COO]-	585.11041	232.2
[M+Na-2H]-	547.07123	221.2
[M]+	526.09601	225.2
[M]-	526.09711	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.10384

227.9

[M+Na]+

549.08578

237.8

[M-H]-

525.08928

233.5

[M+NH4]+

544.13038

229.5

[M+K]+

565.05972

230.0

[M+H-H2O]+

509.09382

213.5

[M+HCOO]-

571.09476

227.5

[M+CH3COO]-

585.11041

232.2

[M+Na-2H]-

547.07123

221.2

[M]+

526.09601

225.2

[M]-

526.09711

225.2

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

Nsc667549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe