PubChemLite - Nsc676590 (C33H36N2O11S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=C(C(=O)CC(C3)(C)C)C(=C(C2=S)C#N)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C33H36N2O11S/c1-16(36)42-15-25-28(43-17(2)37)29(44-18(3)38)30(45-19(4)39)31(46-25)35-23-12-33(5,6)13-24(40)27(23)26(22(14-34)32(35)47)20-8-10-21(41-7)11-9-20/h8-11,25,28-31H,12-13,15H2,1-7H3

InChIKey

WSSGXWNHOKWEQA-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanylidene-6,8-dihydroquinolin-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]+	669.21128	249.3
[M+Na]+	691.19322	255.0
[M-H]-	667.19672	255.6
[M+NH4]+	686.23782	248.9
[M+K]+	707.16716	253.9
[M+H-H2O]+	651.20126	234.4
[M+HCOO]-	713.20220	250.4
[M+CH3COO]-	727.21785	278.1
[M+Na-2H]-	689.17867	242.5
[M]+	668.20345	254.2
[M]-	668.20455	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.21128

249.3

[M+Na]+

691.19322

255.0

[M-H]-

667.19672

255.6

[M+NH4]+

686.23782

248.9

[M+K]+

707.16716

253.9

[M+H-H2O]+

651.20126

234.4

[M+HCOO]-

713.20220

250.4

[M+CH3COO]-

727.21785

278.1

[M+Na-2H]-

689.17867

242.5

[M]+

668.20345

254.2

[M]-

668.20455

254.2

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

Nsc676590

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe