PubChemLite - 1836192-40-5 (C58H46N4)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=CC(=CC(=C4)C5=NC(=NC(=C5)C6=CC=C(C=C6)C7=CC=CC=C7)C8=CC=CC=C8)N9C1=CC=CC=C1C(C1=CC=CC=C19)(C)C)C

InChI

InChI=1S/C58H46N4/c1-57(2)46-23-11-15-27-52(46)61(53-28-16-12-24-47(53)57)44-35-43(36-45(37-44)62-54-29-17-13-25-48(54)58(3,4)49-26-14-18-30-55(49)62)51-38-50(59-56(60-51)42-21-9-6-10-22-42)41-33-31-40(32-34-41)39-19-7-5-8-20-39/h5-38H,1-4H3

InChIKey

WRYLWWIBKYOEDI-UHFFFAOYSA-N

Compound name

10-[3-(9,9-dimethylacridin-10-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylacridine

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]+	799.37953	299.8
[M+Na]+	821.36147	303.2
[M-H]-	797.36497	312.1
[M+NH4]+	816.40607	291.8
[M+K]+	837.33541	290.3
[M+H-H2O]+	781.36951	268.8
[M+HCOO]-	843.37045	300.1
[M+CH3COO]-	857.38610	296.4
[M+Na-2H]-	819.34692	294.9
[M]+	798.37170	292.0
[M]-	798.37280	292.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.37953

299.8

[M+Na]+

821.36147

303.2

[M-H]-

797.36497

312.1

[M+NH4]+

816.40607

291.8

[M+K]+

837.33541

290.3

[M+H-H2O]+

781.36951

268.8

[M+HCOO]-

843.37045

300.1

[M+CH3COO]-

857.38610

296.4

[M+Na-2H]-

819.34692

294.9

[M]+

798.37170

292.0

[M]-

798.37280

292.0

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

1836192-40-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe