PubChemLite - Nsc671817 (C23H22N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N)C4=CC=CO4

InChI

InChI=1S/C23H22N2O6S/c1-12-4-6-13(7-5-12)16-9-14(17-3-2-8-30-17)15(10-24)23(32)25(16)22-21(29)20(28)19(27)18(11-26)31-22/h2-9,18-22,26-29H,11H2,1H3

InChIKey

YYPNGFTVCGQJQI-UHFFFAOYSA-N

Compound name

4-(furan-2-yl)-6-(4-methylphenyl)-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]+	455.12712	212.7
[M+Na]+	477.10906	223.1
[M-H]-	453.11256	219.3
[M+NH4]+	472.15366	216.8
[M+K]+	493.08300	217.1
[M+H-H2O]+	437.11710	198.6
[M+HCOO]-	499.11804	218.0
[M+CH3COO]-	513.13369	218.8
[M+Na-2H]-	475.09451	206.9
[M]+	454.11929	209.1
[M]-	454.12039	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.12712

212.7

[M+Na]+

477.10906

223.1

[M-H]-

453.11256

219.3

[M+NH4]+

472.15366

216.8

[M+K]+

493.08300

217.1

[M+H-H2O]+

437.11710

198.6

[M+HCOO]-

499.11804

218.0

[M+CH3COO]-

513.13369

218.8

[M+Na-2H]-

475.09451

206.9

[M]+

454.11929

209.1

[M]-

454.12039

209.1

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

Nsc671817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe