PubChemLite - Nsc671809 (C31H30N2O11S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=CC(=C(C2=S)C#N)C3=CC=CO3)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C31H30N2O11S/c1-16(34)40-15-26-27(41-17(2)35)28(42-18(3)36)29(43-19(4)37)30(44-26)33-24(20-8-10-21(38-5)11-9-20)13-22(23(14-32)31(33)45)25-7-6-12-39-25/h6-13,26-30H,15H2,1-5H3

InChIKey

YCUYRFFOVXZVCZ-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methoxyphenyl)-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]+	639.16432	248.9
[M+Na]+	661.14626	254.9
[M-H]-	637.14976	258.7
[M+NH4]+	656.19086	247.1
[M+K]+	677.12020	254.8
[M+H-H2O]+	621.15430	233.0
[M+HCOO]-	683.15524	254.6
[M+CH3COO]-	697.17089	269.2
[M+Na-2H]-	659.13171	239.9
[M]+	638.15649	254.7
[M]-	638.15759	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.16432

248.9

[M+Na]+

661.14626

254.9

[M-H]-

637.14976

258.7

[M+NH4]+

656.19086

247.1

[M+K]+

677.12020

254.8

[M+H-H2O]+

621.15430

233.0

[M+HCOO]-

683.15524

254.6

[M+CH3COO]-

697.17089

269.2

[M+Na-2H]-

659.13171

239.9

[M]+

638.15649

254.7

[M]-

638.15759

254.7

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

Nsc671809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe