PubChemLite - Chembl62200 (C27H17N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)NC5=O

InChI

InChI=1S/C27H17N3O2/c31-26-22-20-16-10-4-6-12-18(16)28-24(20)25-21(23(22)27(32)29-26)17-11-5-7-13-19(17)30(25)14-15-8-2-1-3-9-15/h1-13,28H,14H2,(H,29,31,32)

InChIKey

DOURQCHMQTYFRV-UHFFFAOYSA-N

Compound name

3-benzyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-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]+	416.13936	197.1
[M+Na]+	438.12130	210.4
[M-H]-	414.12480	205.4
[M+NH4]+	433.16590	212.5
[M+K]+	454.09524	200.2
[M+H-H2O]+	398.12934	188.9
[M+HCOO]-	460.13028	213.9
[M+CH3COO]-	474.14593	207.4
[M+Na-2H]-	436.10675	197.8
[M]+	415.13153	201.7
[M]-	415.13263	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13936

197.1

[M+Na]+

438.12130

210.4

[M-H]-

414.12480

205.4

[M+NH4]+

433.16590

212.5

[M+K]+

454.09524

200.2

[M+H-H2O]+

398.12934

188.9

[M+HCOO]-

460.13028

213.9

[M+CH3COO]-

474.14593

207.4

[M+Na-2H]-

436.10675

197.8

[M]+

415.13153

201.7

[M]-

415.13263

201.7

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

Chembl62200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe