PubChemLite - 21328-74-5 (C32H24N8)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3NC4=C5C=CC=CC5=C(N4)NC6=C7C=CC=CC7=C(N6)NC8=C9C=CC=CC9=C(N8)NC(=C2C=C1)N3

InChI

InChI=1S/C32H24N8/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/h1-16,33-40H

InChIKey

ZFZFGCCLWQMEDV-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(36),3,5,7,9,12,14,16,18,21,23,25,27,30,32,34-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]+	521.21968	171.2
[M+Na]+	543.20162	179.7
[M-H]-	519.20512	166.4
[M+NH4]+	538.24622	176.4
[M+K]+	559.17556	170.7
[M+H-H2O]+	503.20966	168.0
[M+HCOO]-	565.21060	171.1
[M+CH3COO]-	579.22625	175.3
[M+Na-2H]-	541.18707	173.8
[M]+	520.21185	169.5
[M]-	520.21295	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.21968

171.2

[M+Na]+

543.20162

179.7

[M-H]-

519.20512

166.4

[M+NH4]+

538.24622

176.4

[M+K]+

559.17556

170.7

[M+H-H2O]+

503.20966

168.0

[M+HCOO]-

565.21060

171.1

[M+CH3COO]-

579.22625

175.3

[M+Na-2H]-

541.18707

173.8

[M]+

520.21185

169.5

[M]-

520.21295

169.5

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

21328-74-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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