PubChemLite - Nsc667560 (C27H28N2O11S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=S)N1C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C3=CC=CO3)C(=O)C

InChI

InChI=1S/C27H28N2O11S/c1-12-21(13(2)30)22(19-8-7-9-35-19)18(10-28)27(41)29(12)26-25(39-17(6)34)24(38-16(5)33)23(37-15(4)32)20(40-26)11-36-14(3)31/h7-9,20,23-26H,11H2,1-6H3

InChIKey

DFGKYLMAHIRMKP-UHFFFAOYSA-N

Compound name

[6-[3-acetyl-5-cyano-4-(furan-2-yl)-2-methyl-6-sulfanylidenepyridin-1-yl]-3,4,5-triacetyloxyoxan-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]+	589.14864	232.2
[M+Na]+	611.13058	238.6
[M-H]-	587.13408	240.1
[M+NH4]+	606.17518	232.9
[M+K]+	627.10452	239.8
[M+H-H2O]+	571.13862	218.2
[M+HCOO]-	633.13956	237.6
[M+CH3COO]-	647.15521	262.8
[M+Na-2H]-	609.11603	222.9
[M]+	588.14081	238.6
[M]-	588.14191	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.14864

232.2

[M+Na]+

611.13058

238.6

[M-H]-

587.13408

240.1

[M+NH4]+

606.17518

232.9

[M+K]+

627.10452

239.8

[M+H-H2O]+

571.13862

218.2

[M+HCOO]-

633.13956

237.6

[M+CH3COO]-

647.15521

262.8

[M+Na-2H]-

609.11603

222.9

[M]+

588.14081

238.6

[M]-

588.14191

238.6

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

Nsc667560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe