PubChemLite - Nsc667538 (C28H30N2O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=S)N(C(=C1C)C2=CC=CC=C2)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N

InChI

InChI=1S/C28H30N2O9S/c1-14-15(2)23(20-10-8-7-9-11-20)30(28(40)21(14)12-29)27-26(38-19(6)34)25(37-18(5)33)24(36-17(4)32)22(39-27)13-35-16(3)31/h7-11,22,24-27H,13H2,1-6H3

InChIKey

YXWXMQIGLIXEIL-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-cyano-3,4-dimethyl-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]+	571.17448	231.8
[M+Na]+	593.15642	238.5
[M-H]-	569.15992	238.7
[M+NH4]+	588.20102	232.9
[M+K]+	609.13036	237.1
[M+H-H2O]+	553.16446	215.9
[M+HCOO]-	615.16540	237.2
[M+CH3COO]-	629.18105	260.7
[M+Na-2H]-	591.14187	223.4
[M]+	570.16665	235.7
[M]-	570.16775	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.17448

231.8

[M+Na]+

593.15642

238.5

[M-H]-

569.15992

238.7

[M+NH4]+

588.20102

232.9

[M+K]+

609.13036

237.1

[M+H-H2O]+

553.16446

215.9

[M+HCOO]-

615.16540

237.2

[M+CH3COO]-

629.18105

260.7

[M+Na-2H]-

591.14187

223.4

[M]+

570.16665

235.7

[M]-

570.16775

235.7

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

Nsc667538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe