PubChemLite - 93951-26-9 (C40H40N2O14)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCCOC(=O)C1=CC(=C(C=C1C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)N)C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C

InChI

InChI=1S/C40H40N2O14/c1-23(2)35(44)50-15-18-53-38(47)31-22-33(40(49)55-20-17-52-37(46)25(5)6)32(39(48)54-19-16-51-36(45)24(3)4)21-30(31)34(43)42-27-9-13-29(14-10-27)56-28-11-7-26(41)8-12-28/h7-14,21-22H,1,3,5,15-20,41H2,2,4,6H3,(H,42,43)

InChIKey

YFJHYYOIUUAIFS-UHFFFAOYSA-N

Compound name

tris[2-(2-methylprop-2-enoyloxy)ethyl] 5-[[4-(4-aminophenoxy)phenyl]carbamoyl]benzene-1,2,4-tricarboxylate

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]+	773.25518	246.9
[M+Na]+	795.23712	263.3
[M-H]-	771.24062	262.6
[M+NH4]+	790.28172	269.6
[M+K]+	811.21106	254.1
[M+H-H2O]+	755.24516	255.1
[M+HCOO]-	817.24610	251.1
[M+CH3COO]-	831.26175	296.3
[M+Na-2H]-	793.22257	290.7
[M]+	772.24735	247.0
[M]-	772.24845	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.25518

246.9

[M+Na]+

795.23712

263.3

[M-H]-

771.24062

262.6

[M+NH4]+

790.28172

269.6

[M+K]+

811.21106

254.1

[M+H-H2O]+

755.24516

255.1

[M+HCOO]-

817.24610

251.1

[M+CH3COO]-

831.26175

296.3

[M+Na-2H]-

793.22257

290.7

[M]+

772.24735

247.0

[M]-

772.24845

247.0

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

93951-26-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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