PubChemLite - Bt-11 (C30H24N8O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC(=N2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC=CC(=N5)C6=NC7=CC=CC=C7N6

InChI

InChI=1S/C30H24N8O2/c39-29(25-13-5-11-23(31-25)27-33-19-7-1-2-8-20(19)34-27)37-15-17-38(18-16-37)30(40)26-14-6-12-24(32-26)28-35-21-9-3-4-10-22(21)36-28/h1-14H,15-18H2,(H,33,34)(H,35,36)

InChIKey

MVHWZNBAQIGPOQ-UHFFFAOYSA-N

Compound name

[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)pyridin-2-yl]methanone

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]+	529.20948	221.1
[M+Na]+	551.19142	238.2
[M+NH4]+	546.23602	225.0
[M+K]+	567.16536	234.6
[M-H]-	527.19492	226.7
[M+Na-2H]-	549.17687	230.7
[M]+	528.20165	225.1
[M]-	528.20275	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.20948

221.1

[M+Na]+

551.19142

238.2

[M+NH4]+

546.23602

225.0

[M+K]+

567.16536

234.6

[M-H]-

527.19492

226.7

[M+Na-2H]-

549.17687

230.7

[M]+

528.20165

225.1

[M]-

528.20275

225.1

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

Bt-11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe