PubChemLite - 3,3-(4-(2-(4-methylbenzoyloxy)-ethoxy)-benzylidene)bis-4-hydroxycoumarin (C35H26O9)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OCCOC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O

InChI

InChI=1S/C35H26O9/c1-20-10-12-22(13-11-20)33(38)42-19-18-41-23-16-14-21(15-17-23)28(29-31(36)24-6-2-4-8-26(24)43-34(29)39)30-32(37)25-7-3-5-9-27(25)44-35(30)40/h2-17,28,36-37H,18-19H2,1H3

InChIKey

GDNWJESNRSYKQH-UHFFFAOYSA-N

Compound name

2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenoxy]ethyl 4-methylbenzoate

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]+	591.16493	244.0
[M+Na]+	613.14687	250.5
[M-H]-	589.15037	257.3
[M+NH4]+	608.19147	243.1
[M+K]+	629.12081	250.1
[M+H-H2O]+	573.15491	229.3
[M+HCOO]-	635.15585	257.5
[M+CH3COO]-	649.17150	250.0
[M+Na-2H]-	611.13232	244.6
[M]+	590.15710	251.9
[M]-	590.15820	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.16493

244.0

[M+Na]+

613.14687

250.5

[M-H]-

589.15037

257.3

[M+NH4]+

608.19147

243.1

[M+K]+

629.12081

250.1

[M+H-H2O]+

573.15491

229.3

[M+HCOO]-

635.15585

257.5

[M+CH3COO]-

649.17150

250.0

[M+Na-2H]-

611.13232

244.6

[M]+

590.15710

251.9

[M]-

590.15820

251.9

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

3,3-(4-(2-(4-methylbenzoyloxy)-ethoxy)-benzylidene)bis-4-hydroxycoumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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