PubChemLite - Refchem:152651 (C32H16N8Pb)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C6N4[Pb]N7C(=NC2=N3)C8=CC=CC=C8C7=NC9=NC(=N6)C1=CC=CC=C19

InChI

InChI=1S/C32H16N8.Pb/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2

InChIKey

WSQYJDCCFQPFJC-UHFFFAOYSA-N

Compound name

9,18,27,36,37,39,40,41-octaza-38lambda2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene

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]+	721.13374	202.5
[M+Na]+	743.11568	210.5
[M-H]-	719.11918	200.8
[M+NH4]+	738.16028	207.0
[M+K]+	759.08962	205.2
[M+H-H2O]+	703.12372	194.2
[M+HCOO]-	765.12466	208.6
[M+CH3COO]-	779.14031	206.1
[M+Na-2H]-	741.10113	201.1
[M]+	720.12591	208.7
[M]-	720.12701	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.13374

202.5

[M+Na]+

743.11568

210.5

[M-H]-

719.11918

200.8

[M+NH4]+

738.16028

207.0

[M+K]+

759.08962

205.2

[M+H-H2O]+

703.12372

194.2

[M+HCOO]-

765.12466

208.6

[M+CH3COO]-

779.14031

206.1

[M+Na-2H]-

741.10113

201.1

[M]+

720.12591

208.7

[M]-

720.12701

208.7

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

Refchem:152651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe