PubChemLite - Einecs 244-147-0 (C49H43O2)

Structural Information

Molecular Formula

SMILES

CC1CC(=C2C(=C(C=C(O2)C3=CC=CC=C3)C4=CC=CC=C4)C1)C=CC=CC=C5CC(CC6=C5[O+]=C(C=C6C7=CC=CC=C7)C8=CC=CC=C8)C

InChI

InChI=1S/C49H43O2/c1-34-28-40(48-44(30-34)42(36-18-8-3-9-19-36)32-46(50-48)38-22-12-5-13-23-38)26-16-7-17-27-41-29-35(2)31-45-43(37-20-10-4-11-21-37)33-47(51-49(41)45)39-24-14-6-15-25-39/h3-27,32-35H,28-31H2,1-2H3/q+1

InChIKey

FPAYBGZVQYZXPE-UHFFFAOYSA-N

Compound name

6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene

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]+	664.33358	285.4
[M+Na]+	686.31552	286.0
[M-H]-	662.31902	301.3
[M+NH4]+	681.36012	281.0
[M+K]+	702.28946	271.7
[M+H-H2O]+	646.32356	267.9
[M+HCOO]-	708.32450	291.7
[M+CH3COO]-	722.34015	285.4
[M+Na-2H]-	684.30097	279.2
[M]+	663.32575	277.5
[M]-	663.32685	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.33358

285.4

[M+Na]+

686.31552

286.0

[M-H]-

662.31902

301.3

[M+NH4]+

681.36012

281.0

[M+K]+

702.28946

271.7

[M+H-H2O]+

646.32356

267.9

[M+HCOO]-

708.32450

291.7

[M+CH3COO]-

722.34015

285.4

[M+Na-2H]-

684.30097

279.2

[M]+

663.32575

277.5

[M]-

663.32685

277.5

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

Einecs 244-147-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe