PubChemLite - 38103-06-9 (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=CC6=C(C=C5)C(=O)OC6=O

InChI

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

InChIKey

MQAHXEQUBNDFGI-UHFFFAOYSA-N

Compound name

5-[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	221.2
[M+Na]+	543.10506	229.7
[M-H]-	519.10856	238.4
[M+NH4]+	538.14966	229.1
[M+K]+	559.07900	228.5
[M+H-H2O]+	503.11310	213.4
[M+HCOO]-	565.11404	238.2
[M+CH3COO]-	579.12969	231.0
[M+Na-2H]-	541.09051	220.5
[M]+	520.11529	229.0
[M]-	520.11639	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.12312

221.2

[M+Na]+

543.10506

229.7

[M-H]-

519.10856

238.4

[M+NH4]+

538.14966

229.1

[M+K]+

559.07900

228.5

[M+H-H2O]+

503.11310

213.4

[M+HCOO]-

565.11404

238.2

[M+CH3COO]-

579.12969

231.0

[M+Na-2H]-

541.09051

220.5

[M]+

520.11529

229.0

[M]-

520.11639

229.0

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

38103-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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