PubChemLite - Nsc667537 (C29H32N2O9S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=S)C(=C1C)C#N)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C3=CC=CC=C3

InChI

InChI=1S/C29H32N2O9S/c1-7-21-15(2)22(13-30)29(41)31(24(21)20-11-9-8-10-12-20)28-27(39-19(6)35)26(38-18(5)34)25(37-17(4)33)23(40-28)14-36-16(3)32/h8-12,23,25-28H,7,14H2,1-6H3

InChIKey

JSKLVBDEGWHGLG-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-cyano-3-ethyl-4-methyl-2-phenyl-6-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]+	585.19014	235.4
[M+Na]+	607.17208	241.6
[M-H]-	583.17558	242.1
[M+NH4]+	602.21668	236.0
[M+K]+	623.14602	240.1
[M+H-H2O]+	567.18012	219.3
[M+HCOO]-	629.18106	240.5
[M+CH3COO]-	643.19671	263.2
[M+Na-2H]-	605.15753	226.6
[M]+	584.18231	239.5
[M]-	584.18341	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.19014

235.4

[M+Na]+

607.17208

241.6

[M-H]-

583.17558

242.1

[M+NH4]+

602.21668

236.0

[M+K]+

623.14602

240.1

[M+H-H2O]+

567.18012

219.3

[M+HCOO]-

629.18106

240.5

[M+CH3COO]-

643.19671

263.2

[M+Na-2H]-

605.15753

226.6

[M]+

584.18231

239.5

[M]-

584.18341

239.5

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

Nsc667537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe