PubChemLite - Mls002702299 (C27H25N3O10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25N3O10S/c1-13(31)36-12-20-22(37-14(2)32)23(38-15(3)33)24(39-16(4)34)26(40-20)30-25(35)18(10-28)21(19(11-29)27(30)41)17-8-6-5-7-9-17/h5-9,20,22-24,26,41H,12H2,1-4H3

InChIKey

VCLBRSHSHHATBT-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3,5-dicyano-2-oxo-4-phenyl-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]+	584.13332	223.5
[M+Na]+	606.11526	230.6
[M-H]-	582.11876	228.7
[M+NH4]+	601.15986	223.7
[M+K]+	622.08920	229.4
[M+H-H2O]+	566.12330	205.9
[M+HCOO]-	628.12424	225.6
[M+CH3COO]-	642.13989	262.5
[M+Na-2H]-	604.10071	216.3
[M]+	583.12549	221.8
[M]-	583.12659	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.13332

223.5

[M+Na]+

606.11526

230.6

[M-H]-

582.11876

228.7

[M+NH4]+

601.15986

223.7

[M+K]+

622.08920

229.4

[M+H-H2O]+

566.12330

205.9

[M+HCOO]-

628.12424

225.6

[M+CH3COO]-

642.13989

262.5

[M+Na-2H]-

604.10071

216.3

[M]+

583.12549

221.8

[M]-

583.12659

221.8

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

Mls002702299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe