PubChemLite - Dntpd (C64H54N4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N(C2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=C(C=C7)N(C8=CC=CC(=C8)C)C9=CC=CC(=C9)C)C1=CC=CC(=C1)C

InChI

InChI=1S/C64H54N4/c1-47-15-11-23-61(43-47)67(62-24-12-16-48(2)44-62)59-39-35-57(36-40-59)65(53-19-7-5-8-20-53)55-31-27-51(28-32-55)52-29-33-56(34-30-52)66(54-21-9-6-10-22-54)58-37-41-60(42-38-58)68(63-25-13-17-49(3)45-63)64-26-14-18-50(4)46-64/h5-46H,1-4H3

InChIKey

SPDPTFAJSFKAMT-UHFFFAOYSA-N

Compound name

1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine

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]+	879.44218	322.0
[M+Na]+	901.42412	343.8
[M+NH4]+	896.46872	329.1
[M+K]+	917.39806	325.8
[M-H]-	877.42762	344.9
[M+Na-2H]-	899.40957	341.3
[M]+	878.43435	332.5
[M]-	878.43545	332.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

879.44218

322.0

[M+Na]+

901.42412

343.8

[M+NH4]+

896.46872

329.1

[M+K]+

917.39806

325.8

[M-H]-

877.42762

344.9

[M+Na-2H]-

899.40957

341.3

[M]+

878.43435

332.5

[M]-

878.43545

332.5

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

Dntpd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe