Schembl23563430 (C32H18N8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3N=C2N=C4C5=CC=CC=C5C(=N4)N=C6C7=CC=CC=C7C(=NC8=NC(=N3)C9=CC=CC=C98)N6

InChI

InChI=1S/C32H18N8/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/h1-16,25H,(H,33,34,35,36,37,38,39,40)

InChIKey

FBRLOHUYELSNCW-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),11,13,15,17,19,21(38),22,24,26,28,31,33,35-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]+	515.172746	183.4
[M+Na]+	537.154688	194.5
[M-H]-	513.158194	184.7
[M+NH4]+	532.199293	191.6
[M+K]+	553.128628	187.5
[M+H-H2O]+	497.162730	176.0
[M+HCOO]-	559.163671	191.7
[M+CH3COO]-	573.179321	190.0
[M+Na-2H]-	535.140136	185.5
[M]+	514.16492142	189.9
[M]-	514.16601858	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.172746

183.4

[M+Na]+

537.154688

194.5

[M-H]-

513.158194

184.7

[M+NH4]+

532.199293

191.6

[M+K]+

553.128628

187.5

[M+H-H2O]+

497.162730

176.0

[M+HCOO]-

559.163671

191.7

[M+CH3COO]-

573.179321

190.0

[M+Na-2H]-

535.140136

185.5

[M]+

514.16492142

189.9

[M]-

514.16601858

189.9

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

Schembl23563430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe