PubChemLite - 4h-1-benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo) diethyl ester (C27H24O11)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)O

InChI

InChI=1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3

InChIKey

KRBBSLDXYDBFEC-UHFFFAOYSA-N

Compound name

ethyl 5-[3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

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]+	525.13912	219.4
[M+Na]+	547.12106	226.1
[M-H]-	523.12456	228.2
[M+NH4]+	542.16566	222.8
[M+K]+	563.09500	228.4
[M+H-H2O]+	507.12910	207.9
[M+HCOO]-	569.13004	235.4
[M+CH3COO]-	583.14569	244.9
[M+Na-2H]-	545.10651	221.9
[M]+	524.13129	233.7
[M]-	524.13239	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.13912

219.4

[M+Na]+

547.12106

226.1

[M-H]-

523.12456

228.2

[M+NH4]+

542.16566

222.8

[M+K]+

563.09500

228.4

[M+H-H2O]+

507.12910

207.9

[M+HCOO]-

569.13004

235.4

[M+CH3COO]-

583.14569

244.9

[M+Na-2H]-

545.10651

221.9

[M]+

524.13129

233.7

[M]-

524.13239

233.7

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

4h-1-benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo) diethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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