PubChemLite - Bisbenzimidazo[2,1-a:2',1'-a']anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-10,21-dione (C28H16N4O2)

Structural Information

Molecular Formula

SMILES

C1CN2C(=N1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=NCCN9C7=O)C2=O

InChI

InChI=1S/C28H16N4O2/c33-27-19-8-4-16-14-2-6-18-24-20(28(34)32-12-10-30-26(18)32)7-3-15(22(14)24)13-1-5-17(23(19)21(13)16)25-29-9-11-31(25)27/h1-8H,9-12H2

InChIKey

RCIDNWPAIBFRQN-UHFFFAOYSA-N

Compound name

7,10,21,24-tetrazanonacyclo[17.9.2.22,5.03,15.04,12.06,10.016,29.020,24.026,30]dotriaconta-1(28),2,4,6,12,14,16(29),17,19(30),20,26,31-dodecaene-11,25-dione

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]+	441.13460	196.3
[M+Na]+	463.11654	209.3
[M-H]-	439.12004	201.7
[M+NH4]+	458.16114	210.8
[M+K]+	479.09048	199.9
[M+H-H2O]+	423.12458	182.6
[M+HCOO]-	485.12552	207.8
[M+CH3COO]-	499.14117	205.0
[M+Na-2H]-	461.10199	202.9
[M]+	440.12677	206.2
[M]-	440.12787	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.13460

196.3

[M+Na]+

463.11654

209.3

[M-H]-

439.12004

201.7

[M+NH4]+

458.16114

210.8

[M+K]+

479.09048

199.9

[M+H-H2O]+

423.12458

182.6

[M+HCOO]-

485.12552

207.8

[M+CH3COO]-

499.14117

205.0

[M+Na-2H]-

461.10199

202.9

[M]+

440.12677

206.2

[M]-

440.12787

206.2

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

Bisbenzimidazo[2,1-a:2',1'-a']anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-10,21-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe