PubChemLite - 28633-58-1 (C43H31N2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2C=CC=C4C5=CC=CC=[N+]5C(=C4C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C43H31N2/c1-5-18-32(19-6-1)40-36(38-28-13-15-30-44(38)42(40)34-22-9-3-10-23-34)26-17-27-37-39-29-14-16-31-45(39)43(35-24-11-4-12-25-35)41(37)33-20-7-2-8-21-33/h1-31H/q+1

InChIKey

GRHCMBVVLBMLGQ-UHFFFAOYSA-N

Compound name

1-[3-(2,3-diphenylindolizin-4-ium-1-ylidene)prop-1-enyl]-2,3-diphenylindolizine

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]+	576.25598	257.2
[M+Na]+	598.23792	262.8
[M-H]-	574.24142	273.5
[M+NH4]+	593.28252	260.5
[M+K]+	614.21186	244.6
[M+H-H2O]+	558.24596	243.5
[M+HCOO]-	620.24690	273.3
[M+CH3COO]-	634.26255	261.5
[M+Na-2H]-	596.22337	253.8
[M]+	575.24815	254.3
[M]-	575.24925	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.25598

257.2

[M+Na]+

598.23792

262.8

[M-H]-

574.24142

273.5

[M+NH4]+

593.28252

260.5

[M+K]+

614.21186

244.6

[M+H-H2O]+

558.24596

243.5

[M+HCOO]-

620.24690

273.3

[M+CH3COO]-

634.26255

261.5

[M+Na-2H]-

596.22337

253.8

[M]+

575.24815

254.3

[M]-

575.24925

254.3

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

28633-58-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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