90358-76-2 (C33H34N4)

Structural Information

Molecular Formula

SMILES

CC(CN1C2=CC=CC=C2C3C(C4=CC=CC=C41)N(N=C3C5=CC=CC=C5)C6=CC=CC=C6)CN(C)C

InChI

InChI=1S/C33H34N4/c1-24(22-35(2)3)23-36-29-20-12-10-18-27(29)31-32(25-14-6-4-7-15-25)34-37(26-16-8-5-9-17-26)33(31)28-19-11-13-21-30(28)36/h4-21,24,31,33H,22-23H2,1-3H3

InChIKey

MOUNQKXDMABNPX-UHFFFAOYSA-N

Compound name

3-(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,2-trimethylpropan-1-amine

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]+	487.285626	227.2
[M+Na]+	509.267568	232.7
[M-H]-	485.271074	237.1
[M+NH4]+	504.312173	234.6
[M+K]+	525.241508	227.6
[M+H-H2O]+	469.275610	214.8
[M+HCOO]-	531.276551	240.6
[M+CH3COO]-	545.292201	233.2
[M+Na-2H]-	507.253016	226.5
[M]+	486.27780142	225.4
[M]-	486.27889858	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.285626

227.2

[M+Na]+

509.267568

232.7

[M-H]-

485.271074

237.1

[M+NH4]+

504.312173

234.6

[M+K]+

525.241508

227.6

[M+H-H2O]+

469.275610

214.8

[M+HCOO]-

531.276551

240.6

[M+CH3COO]-

545.292201

233.2

[M+Na-2H]-

507.253016

226.5

[M]+

486.27780142

225.4

[M]-

486.27889858

225.4

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

90358-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe