926zkl7atv (C32H34O16)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C1=CC(=C(C=C1C(=O)O)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C)C(=O)O

InChI

InChI=1S/C32H34O16/c1-15(2)27(37)43-11-19(12-44-28(38)16(3)4)47-31(41)23-9-22(26(35)36)24(10-21(23)25(33)34)32(42)48-20(13-45-29(39)17(5)6)14-46-30(40)18(7)8/h9-10,19-20H,1,3,5,7,11-14H2,2,4,6,8H3,(H,33,34)(H,35,36)

InChIKey

QRNJAQUNBRODGN-UHFFFAOYSA-N

Compound name

2,5-bis[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]terephthalic acid

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]+	675.191976	254.8
[M+Na]+	697.173918	265.3
[M-H]-	673.177424	272.3
[M+NH4]+	692.218523	282.5
[M+K]+	713.147858	263.8
[M+H-H2O]+	657.181960	262.3
[M+HCOO]-	719.182901	243.2
[M+CH3COO]-	733.198551	270.8
[M+Na-2H]-	695.159366	247.3
[M]+	674.18415142	260.3
[M]-	674.18524858	260.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.191976

254.8

[M+Na]+

697.173918

265.3

[M-H]-

673.177424

272.3

[M+NH4]+

692.218523

282.5

[M+K]+

713.147858

263.8

[M+H-H2O]+

657.181960

262.3

[M+HCOO]-

719.182901

243.2

[M+CH3COO]-

733.198551

270.8

[M+Na-2H]-

695.159366

247.3

[M]+

674.18415142

260.3

[M]-

674.18524858

260.3

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

926zkl7atv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe