PubChemLite - Dtxsid90889028 (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)O)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C

InChI

InChI=1S/C32H34O16/c1-15(2)27(37)43-11-19(12-44-28(38)16(3)4)47-31(41)23-10-24(22(26(35)36)9-21(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

FAUVDVWVZWIZCL-UHFFFAOYSA-N

Compound name

4,6-bis[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]benzene-1,3-dicarboxylic 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]+	675.19198	254.8
[M+Na]+	697.17392	265.3
[M-H]-	673.17742	272.3
[M+NH4]+	692.21852	282.5
[M+K]+	713.14786	263.8
[M+H-H2O]+	657.18196	262.3
[M+HCOO]-	719.18290	243.2
[M+CH3COO]-	733.19855	270.8
[M+Na-2H]-	695.15937	247.3
[M]+	674.18415	260.3
[M]-	674.18525	260.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.19198

254.8

[M+Na]+

697.17392

265.3

[M-H]-

673.17742

272.3

[M+NH4]+

692.21852

282.5

[M+K]+

713.14786

263.8

[M+H-H2O]+

657.18196

262.3

[M+HCOO]-

719.18290

243.2

[M+CH3COO]-

733.19855

270.8

[M+Na-2H]-

695.15937

247.3

[M]+

674.18415

260.3

[M]-

674.18525

260.3

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

Dtxsid90889028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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