PubChemLite - Nsc678088 (C28H27N3O11S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H27N3O11S/c1-13(32)38-12-21-23(39-14(2)33)24(40-15(3)34)25(41-16(4)35)27(42-21)31-26(36)19(10-29)22(20(11-30)28(31)43)17-6-8-18(37-5)9-7-17/h6-9,21,23-25,27,43H,12H2,1-5H3

InChIKey

JXMYHHAVKYSJKE-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3,5-dicyano-4-(4-methoxyphenyl)-2-oxo-6-sulfanylpyridin-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]+	614.14394	225.6
[M+Na]+	636.12588	232.3
[M-H]-	612.12938	230.7
[M+NH4]+	631.17048	224.9
[M+K]+	652.09982	232.1
[M+H-H2O]+	596.13392	208.1
[M+HCOO]-	658.13486	227.6
[M+CH3COO]-	672.15051	266.6
[M+Na-2H]-	634.11133	218.2
[M]+	613.13611	225.2
[M]-	613.13721	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.14394

225.6

[M+Na]+

636.12588

232.3

[M-H]-

612.12938

230.7

[M+NH4]+

631.17048

224.9

[M+K]+

652.09982

232.1

[M+H-H2O]+

596.13392

208.1

[M+HCOO]-

658.13486

227.6

[M+CH3COO]-

672.15051

266.6

[M+Na-2H]-

634.11133

218.2

[M]+

613.13611

225.2

[M]-

613.13721

225.2

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

Nsc678088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe