PubChemLite - 53196-94-4 (C31H20O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)OC3=O)C4=CC=C(C=C4)OC5=CC=CC6=C5C(=O)OC6=O

InChI

InChI=1S/C31H20O8/c1-31(2,17-6-10-19(11-7-17)36-21-14-15-22-24(16-21)29(34)38-27(22)32)18-8-12-20(13-9-18)37-25-5-3-4-23-26(25)30(35)39-28(23)33/h3-16H,1-2H3

InChIKey

KCEJBGHRVGDEIW-UHFFFAOYSA-N

Compound name

4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione

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]+	521.12312	219.2
[M+Na]+	543.10506	234.6
[M+NH4]+	538.14966	224.9
[M+K]+	559.07900	232.0
[M-H]-	519.10856	228.3
[M+Na-2H]-	541.09051	225.1
[M]+	520.11529	224.1
[M]-	520.11639	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.12312

219.2

[M+Na]+

543.10506

234.6

[M+NH4]+

538.14966

224.9

[M+K]+

559.07900

232.0

[M-H]-

519.10856

228.3

[M+Na-2H]-

541.09051

225.1

[M]+

520.11529

224.1

[M]-

520.11639

224.1

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

53196-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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