PubChemLite - Nsc666332 (C24H24N2O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(C(=S)N1C2C(C(C(C(O2)CO)O)O)O)C#N)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C24H24N2O5S/c1-2-14-10-17(16-9-5-7-13-6-3-4-8-15(13)16)18(11-25)24(32)26(14)23-22(30)21(29)20(28)19(12-27)31-23/h3-10,19-23,27-30H,2,12H2,1H3

InChIKey

CTCYOPSKCJOLSB-UHFFFAOYSA-N

Compound name

6-ethyl-4-naphthalen-1-yl-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]+	453.14788	213.2
[M+Na]+	475.12982	223.3
[M-H]-	451.13332	216.8
[M+NH4]+	470.17442	218.0
[M+K]+	491.10376	215.2
[M+H-H2O]+	435.13786	198.8
[M+HCOO]-	497.13880	216.5
[M+CH3COO]-	511.15445	218.4
[M+Na-2H]-	473.11527	209.7
[M]+	452.14005	208.6
[M]-	452.14115	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.14788

213.2

[M+Na]+

475.12982

223.3

[M-H]-

451.13332

216.8

[M+NH4]+

470.17442

218.0

[M+K]+

491.10376

215.2

[M+H-H2O]+

435.13786

198.8

[M+HCOO]-

497.13880

216.5

[M+CH3COO]-

511.15445

218.4

[M+Na-2H]-

473.11527

209.7

[M]+

452.14005

208.6

[M]-

452.14115

208.6

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

Nsc666332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe