PubChemLite - 83592-28-3 (C40H30ClO2)

Structural Information

Molecular Formula

SMILES

C1CC(=C(/C(=C/C=C/2\C=C(OC3=CC=CC=C32)C4=CC=CC=C4)/C1)Cl)/C=C/C5=CC(=[O+]C6=CC=CC=C65)C7=CC=CC=C7

InChI

InChI=1S/C40H30ClO2/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37/h1-10,12-15,18-27H,11,16-17H2/q+1

InChIKey

NGHXHFBNIDBWFH-UHFFFAOYSA-N

Compound name

4-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium

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]+	578.20068	249.1
[M+Na]+	600.18262	273.5
[M+NH4]+	595.22722	259.7
[M+K]+	616.15656	257.8
[M-H]-	576.18612	266.6
[M+Na-2H]-	598.16807	261.6
[M]+	577.19285	259.0
[M]-	577.19395	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.20068

249.1

[M+Na]+

600.18262

273.5

[M+NH4]+

595.22722

259.7

[M+K]+

616.15656

257.8

[M-H]-

576.18612

266.6

[M+Na-2H]-

598.16807

261.6

[M]+

577.19285

259.0

[M]-

577.19395

259.0

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

83592-28-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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