Schembl24250 (C32H16N8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94

InChI

InChI=1S/C32H16N8/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

InChIKey

LOWPZDCTVDWTBN-UHFFFAOYSA-N

Compound name

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene

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]+	513.157076	185.1
[M+Na]+	535.139018	195.7
[M-H]-	511.142524	186.7
[M+NH4]+	530.183623	193.6
[M+K]+	551.112958	189.0
[M+H-H2O]+	495.147060	176.8
[M+HCOO]-	557.148001	193.3
[M+CH3COO]-	571.163651	191.6
[M+Na-2H]-	533.124466	186.1
[M]+	512.14925142	191.4
[M]-	512.15034858	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.157076

185.1

[M+Na]+

535.139018

195.7

[M-H]-

511.142524

186.7

[M+NH4]+

530.183623

193.6

[M+K]+

551.112958

189.0

[M+H-H2O]+

495.147060

176.8

[M+HCOO]-

557.148001

193.3

[M+CH3COO]-

571.163651

191.6

[M+Na-2H]-

533.124466

186.1

[M]+

512.14925142

191.4

[M]-

512.15034858

191.4

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

Schembl24250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe