PubChemLite - 85008-82-8 (C31H30N4)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C2=CC=CC=C2C3C(C4=CC=CC=C41)N(N=C3C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H30N4/c1-33(2)21-22-34-27-19-11-9-17-25(27)29-30(23-13-5-3-6-14-23)32-35(24-15-7-4-8-16-24)31(29)26-18-10-12-20-28(26)34/h3-20,29,31H,21-22H2,1-2H3

InChIKey

RFNVLMRLWJBOPM-UHFFFAOYSA-N

Compound name

2-(3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)-N,N-dimethylethanamine

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]+	459.25432	219.8
[M+Na]+	481.23626	226.7
[M-H]-	457.23976	230.0
[M+NH4]+	476.28086	228.4
[M+K]+	497.21020	221.2
[M+H-H2O]+	441.24430	207.5
[M+HCOO]-	503.24524	234.9
[M+CH3COO]-	517.26089	226.8
[M+Na-2H]-	479.22171	220.9
[M]+	458.24649	218.0
[M]-	458.24759	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.25432

219.8

[M+Na]+

481.23626

226.7

[M-H]-

457.23976

230.0

[M+NH4]+

476.28086

228.4

[M+K]+

497.21020

221.2

[M+H-H2O]+

441.24430

207.5

[M+HCOO]-

503.24524

234.9

[M+CH3COO]-

517.26089

226.8

[M+Na-2H]-

479.22171

220.9

[M]+

458.24649

218.0

[M]-

458.24759

218.0

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

85008-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe