Schembl610495 (C32H20N8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=NC8=C9C=CC=CC9=C(N8)N=C2N3)N6

InChI

InChI=1S/C32H20N8/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,(H4,33,34,35,36,37,38,39,40)

InChIKey

HXSHWAZHUIRQSW-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

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]+	517.188376	177.7
[M+Na]+	539.170318	190.2
[M-H]-	515.173824	178.0
[M+NH4]+	534.214923	185.0
[M+K]+	555.144258	182.2
[M+H-H2O]+	499.178360	172.9
[M+HCOO]-	561.179301	186.3
[M+CH3COO]-	575.194951	184.6
[M+Na-2H]-	537.155766	183.2
[M]+	516.18055142	184.6
[M]-	516.18164858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.188376

177.7

[M+Na]+

539.170318

190.2

[M-H]-

515.173824

178.0

[M+NH4]+

534.214923

185.0

[M+K]+

555.144258

182.2

[M+H-H2O]+

499.178360

172.9

[M+HCOO]-

561.179301

186.3

[M+CH3COO]-

575.194951

184.6

[M+Na-2H]-

537.155766

183.2

[M]+

516.18055142

184.6

[M]-

516.18164858

184.6

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

Schembl610495

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe