PubChemLite - Brn 5680264 (C27H28O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28O9/c1-5-31-26(29)24-15(3)22-18(9-7-11-20(22)35-24)33-13-17(28)14-34-19-10-8-12-21-23(19)16(4)25(36-21)27(30)32-6-2/h7-12,17,28H,5-6,13-14H2,1-4H3

InChIKey

LIDIUKCDSDFAGP-UHFFFAOYSA-N

Compound name

ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)oxy]-2-hydroxypropoxy]-3-methyl-1-benzofuran-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]+	497.18062	218.8
[M+Na]+	519.16256	226.5
[M-H]-	495.16606	228.9
[M+NH4]+	514.20716	228.1
[M+K]+	535.13650	227.4
[M+H-H2O]+	479.17060	212.4
[M+HCOO]-	541.17154	237.6
[M+CH3COO]-	555.18719	239.6
[M+Na-2H]-	517.14801	216.8
[M]+	496.17279	235.1
[M]-	496.17389	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.18062

218.8

[M+Na]+

519.16256

226.5

[M-H]-

495.16606

228.9

[M+NH4]+

514.20716

228.1

[M+K]+

535.13650

227.4

[M+H-H2O]+

479.17060

212.4

[M+HCOO]-

541.17154

237.6

[M+CH3COO]-

555.18719

239.6

[M+Na-2H]-

517.14801

216.8

[M]+

496.17279

235.1

[M]-

496.17389

235.1

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

Brn 5680264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe