PubChemLite - Nsc676600 (C32H32N2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=CC(C(=C2S)C#N)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C32H32N2O9S/c1-18(35)39-17-27-28(40-19(2)36)29(41-20(3)37)30(42-21(4)38)31(43-27)34-26(23-13-9-6-10-14-23)15-24(25(16-33)32(34)44)22-11-7-5-8-12-22/h5-15,24,27-31,44H,17H2,1-4H3

InChIKey

PLBVEELNKWFCIC-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3-cyano-4,6-diphenyl-2-sulfanyl-4H-pyridin-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]+	621.19014	247.3
[M+Na]+	643.17208	251.8
[M-H]-	619.17558	255.3
[M+NH4]+	638.21668	245.4
[M+K]+	659.14602	249.4
[M+H-H2O]+	603.18012	229.6
[M+HCOO]-	665.18106	250.9
[M+CH3COO]-	679.19671	267.0
[M+Na-2H]-	641.15753	238.7
[M]+	620.18231	248.5
[M]-	620.18341	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.19014

247.3

[M+Na]+

643.17208

251.8

[M-H]-

619.17558

255.3

[M+NH4]+

638.21668

245.4

[M+K]+

659.14602

249.4

[M+H-H2O]+

603.18012

229.6

[M+HCOO]-

665.18106

250.9

[M+CH3COO]-

679.19671

267.0

[M+Na-2H]-

641.15753

238.7

[M]+

620.18231

248.5

[M]-

620.18341

248.5

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

Nsc676600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe