PubChemLite - Q-switch ii dye (C57H59O4)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2=CC(=C3CCCC(=C3O2)C=CC=CC=C4CCCC5=C4[O+]=C(C=C5C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)OCCCCC

InChI

InChI=1S/C57H59O4/c1-3-5-16-38-58-48-34-30-43(31-35-48)53-41-55(45-32-36-49(37-33-45)59-39-17-6-4-2)61-57-47(27-19-29-51(53)57)25-15-9-14-24-46-26-18-28-50-52(42-20-10-7-11-21-42)40-54(60-56(46)50)44-22-12-8-13-23-44/h7-15,20-25,30-37,40-41H,3-6,16-19,26-29,38-39H2,1-2H3/q+1

InChIKey

ZXISUXLCZSONJR-UHFFFAOYSA-N

Compound name

8-[5-[2,4-bis(4-pentoxyphenyl)-6,7-dihydro-5H-chromen-8-yl]penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium

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]+	808.44863	321.2
[M+Na]+	830.43057	317.0
[M-H]-	806.43407	334.9
[M+NH4]+	825.47517	310.4
[M+K]+	846.40451	303.7
[M+H-H2O]+	790.43861	301.4
[M+HCOO]-	852.43955	324.5
[M+CH3COO]-	866.45520	317.1
[M+Na-2H]-	828.41602	311.5
[M]+	807.44080	317.0
[M]-	807.44190	317.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

808.44863

321.2

[M+Na]+

830.43057

317.0

[M-H]-

806.43407

334.9

[M+NH4]+

825.47517

310.4

[M+K]+

846.40451

303.7

[M+H-H2O]+

790.43861

301.4

[M+HCOO]-

852.43955

324.5

[M+CH3COO]-

866.45520

317.1

[M+Na-2H]-

828.41602

311.5

[M]+

807.44080

317.0

[M]-

807.44190

317.0

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

Q-switch ii dye

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe