PubChemLite - Nsc678058 (C26H25ClN2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=CC=C(C2=S)C#N)C3=CC=C(C=C3)Cl)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C26H25ClN2O9S/c1-13(30)34-12-21-22(35-14(2)31)23(36-15(3)32)24(37-16(4)33)25(38-21)29-20(10-7-18(11-28)26(29)39)17-5-8-19(27)9-6-17/h5-10,21-25H,12H2,1-4H3

InChIKey

XHHBYYJANYLRLB-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate

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]+	577.10418	227.6
[M+Na]+	599.08612	235.2
[M-H]-	575.08962	234.9
[M+NH4]+	594.13072	229.3
[M+K]+	615.06006	232.8
[M+H-H2O]+	559.09416	212.9
[M+HCOO]-	621.09510	230.0
[M+CH3COO]-	635.11075	257.2
[M+Na-2H]-	597.07157	220.6
[M]+	576.09635	232.8
[M]-	576.09745	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.10418

227.6

[M+Na]+

599.08612

235.2

[M-H]-

575.08962

234.9

[M+NH4]+

594.13072

229.3

[M+K]+

615.06006

232.8

[M+H-H2O]+

559.09416

212.9

[M+HCOO]-

621.09510

230.0

[M+CH3COO]-

635.11075

257.2

[M+Na-2H]-

597.07157

220.6

[M]+

576.09635

232.8

[M]-

576.09745

232.8

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

Nsc678058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe