PubChemLite - Alspc (C32H16AlClN8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H16N8.Al.ClH/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;;1H/q-2;+3;/p-1

InChIKey

LBGCRGLFTKVXDZ-UHFFFAOYSA-M

Compound name

38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[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]+	575.10744	188.1
[M+Na]+	597.08938	199.0
[M-H]-	573.09288	187.3
[M+NH4]+	592.13398	194.2
[M+K]+	613.06332	194.1
[M+H-H2O]+	557.09742	180.7
[M+HCOO]-	619.09836	192.0
[M+CH3COO]-	633.11401	193.6
[M+Na-2H]-	595.07483	188.1
[M]+	574.09961	197.1
[M]-	574.10071	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.10744

188.1

[M+Na]+

597.08938

199.0

[M-H]-

573.09288

187.3

[M+NH4]+

592.13398

194.2

[M+K]+

613.06332

194.1

[M+H-H2O]+

557.09742

180.7

[M+HCOO]-

619.09836

192.0

[M+CH3COO]-

633.11401

193.6

[M+Na-2H]-

595.07483

188.1

[M]+

574.09961

197.1

[M]-

574.10071

197.1

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

Alspc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe