PubChemLite - Chembl343990 (C21H12N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)N(C4=O)NC=O

InChI

InChI=1S/C21H12N4O3/c26-9-22-25-20(27)16-14-10-5-1-3-7-12(10)23-18(14)19-15(17(16)21(25)28)11-6-2-4-8-13(11)24-19/h1-9,23-24H,(H,22,26)

InChIKey

WYNVKLTYKHMBHD-UHFFFAOYSA-N

Compound name

N-(12,14-dioxo-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-nonaen-13-yl)formamide

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]+	369.09822	180.7
[M+Na]+	391.08016	194.8
[M-H]-	367.08366	186.3
[M+NH4]+	386.12476	198.2
[M+K]+	407.05410	186.4
[M+H-H2O]+	351.08820	174.4
[M+HCOO]-	413.08914	199.9
[M+CH3COO]-	427.10479	192.2
[M+Na-2H]-	389.06561	184.6
[M]+	368.09039	186.4
[M]-	368.09149	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.09822

180.7

[M+Na]+

391.08016

194.8

[M-H]-

367.08366

186.3

[M+NH4]+

386.12476

198.2

[M+K]+

407.05410

186.4

[M+H-H2O]+

351.08820

174.4

[M+HCOO]-

413.08914

199.9

[M+CH3COO]-

427.10479

192.2

[M+Na-2H]-

389.06561

184.6

[M]+

368.09039

186.4

[M]-

368.09149

186.4

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

Chembl343990

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe