Schembl29393511 (C32H20N8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3N=C4C5=CC=CC=C5C(=NC6=NC(C7=CC=CC=C76)N=C8C9=CC=CC=C9C(=NC2=N3)N8)N4

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/h1-16,25,32H,(H,33,35,38,40)(H,34,36,37,39)

InChIKey

FPEPDCGCGQAUMV-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),2,4,6,8,10,13,15,17,19(39),20,22,24,26,28,31,33,35-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	181.7
[M+Na]+	539.170318	193.3
[M-H]-	515.173824	182.6
[M+NH4]+	534.214923	189.6
[M+K]+	555.144258	185.9
[M+H-H2O]+	499.178360	175.2
[M+HCOO]-	561.179301	190.1
[M+CH3COO]-	575.194951	188.4
[M+Na-2H]-	537.155766	184.9
[M]+	516.18055142	188.3
[M]-	516.18164858	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.188376

181.7

[M+Na]+

539.170318

193.3

[M-H]-

515.173824

182.6

[M+NH4]+

534.214923

189.6

[M+K]+

555.144258

185.9

[M+H-H2O]+

499.178360

175.2

[M+HCOO]-

561.179301

190.1

[M+CH3COO]-

575.194951

188.4

[M+Na-2H]-

537.155766

184.9

[M]+

516.18055142

188.3

[M]-

516.18164858

188.3

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

Schembl29393511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe