PubChemLite - Ta-270 (C29H36N2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=C(C2=C(C=C(C=C2)NC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)N(C1=O)C)O

InChI

InChI=1S/C29H36N2O7/c1-5-6-7-8-9-10-15-38-28-26(33)21-13-12-20(18-22(21)31(2)29(28)35)30-25(32)14-11-19-16-23(36-3)27(34)24(17-19)37-4/h11-14,16-18,33-34H,5-10,15H2,1-4H3,(H,30,32)/b14-11+

InChIKey

SZNJINHODJLULD-SDNWHVSQSA-N

Compound name

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-3-octoxy-2-oxoquinolin-7-yl)prop-2-enamide

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]+	525.25954	229.9
[M+Na]+	547.24148	235.3
[M-H]-	523.24498	233.2
[M+NH4]+	542.28608	234.0
[M+K]+	563.21542	230.6
[M+H-H2O]+	507.24952	218.8
[M+HCOO]-	569.25046	245.6
[M+CH3COO]-	583.26611	249.9
[M+Na-2H]-	545.22693	226.7
[M]+	524.25171	238.9
[M]-	524.25281	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.25954

229.9

[M+Na]+

547.24148

235.3

[M-H]-

523.24498

233.2

[M+NH4]+

542.28608

234.0

[M+K]+

563.21542

230.6

[M+H-H2O]+

507.24952

218.8

[M+HCOO]-

569.25046

245.6

[M+CH3COO]-

583.26611

249.9

[M+Na-2H]-

545.22693

226.7

[M]+

524.25171

238.9

[M]-

524.25281

238.9

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

Ta-270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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