PubChemLite - Nsc667554 (C30H26N2O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(N(C(=S)C(=C1C2=CC=CC3=CC=CC=C32)C#N)C4C(C(C(C(O4)CO)O)O)O)C5=CC=CC=C5

InChI

InChI=1S/C30H26N2O6S/c1-16(34)23-24(20-13-7-11-17-8-5-6-12-19(17)20)21(14-31)30(39)32(25(23)18-9-3-2-4-10-18)29-28(37)27(36)26(35)22(15-33)38-29/h2-13,22,26-29,33,35-37H,15H2,1H3

InChIKey

IOXMZMWJCFYGHZ-UHFFFAOYSA-N

Compound name

5-acetyl-4-naphthalen-1-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]+	543.15848	238.9
[M+Na]+	565.14042	247.7
[M-H]-	541.14392	244.1
[M+NH4]+	560.18502	239.3
[M+K]+	581.11436	239.1
[M+H-H2O]+	525.14846	222.7
[M+HCOO]-	587.14940	240.4
[M+CH3COO]-	601.16505	241.9
[M+Na-2H]-	563.12587	233.2
[M]+	542.15065	233.7
[M]-	542.15175	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.15848

238.9

[M+Na]+

565.14042

247.7

[M-H]-

541.14392

244.1

[M+NH4]+

560.18502

239.3

[M+K]+

581.11436

239.1

[M+H-H2O]+

525.14846

222.7

[M+HCOO]-

587.14940

240.4

[M+CH3COO]-

601.16505

241.9

[M+Na-2H]-

563.12587

233.2

[M]+

542.15065

233.7

[M]-

542.15175

233.7

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

Nsc667554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe