PubChemLite - Ns00116886 (C27H26N4O3)

Structural Information

Molecular Formula

SMILES

CNCC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O

InChI

InChI=1S/C27H26N4O3/c1-28-14-17-10-11-30-15-20(18-6-2-4-8-22(18)30)24-25(27(33)29-26(24)32)21-16-31(12-13-34-17)23-9-5-3-7-19(21)23/h2-9,15-17,28H,10-14H2,1H3,(H,29,32,33)

InChIKey

ZEYTZKVCOZMUKL-UHFFFAOYSA-N

Compound name

18-(methylaminomethyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-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]+	455.20778	205.7
[M+Na]+	477.18972	218.7
[M+NH4]+	472.23432	212.5
[M+K]+	493.16366	216.4
[M-H]-	453.19322	209.0
[M+Na-2H]-	475.17517	205.1
[M]+	454.19995	208.2
[M]-	454.20105	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20778

205.7

[M+Na]+

477.18972

218.7

[M+NH4]+

472.23432

212.5

[M+K]+

493.16366

216.4

[M-H]-

453.19322

209.0

[M+Na-2H]-

475.17517

205.1

[M]+

454.19995

208.2

[M]-

454.20105

208.2

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

Ns00116886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe