PubChemLite - Ucl1684 (C34H30N4)

Structural Information

Molecular Formula

SMILES

C1C2=CC=C(CNC3=CC=[N+](CC4=CC=CC(=C4)C[N+]5=CC=C(N1)C6=CC=CC=C65)C7=CC=CC=C37)C=C2

InChI

InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2

InChIKey

HZWVJPDDZQOYGA-UHFFFAOYSA-P

Compound name

17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaene

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]+	495.25432	199.9
[M+Na]+	517.23626	217.7
[M+NH4]+	512.28086	210.6
[M+K]+	533.21020	206.9
[M-H]-	493.23976	201.2
[M+Na-2H]-	515.22171	196.9
[M]+	494.24649	203.4
[M]-	494.24759	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.25432

199.9

[M+Na]+

517.23626

217.7

[M+NH4]+

512.28086

210.6

[M+K]+

533.21020

206.9

[M-H]-

493.23976

201.2

[M+Na-2H]-

515.22171

196.9

[M]+

494.24649

203.4

[M]-

494.24759

203.4

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

Ucl1684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe