PubChemLite - Schembl4702611 (C29H26N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC(=C4)C5=CC=C(C=C5)C(=O)O)C

InChI

InChI=1S/C29H26N4O4/c1-3-33-26-24(28(34)32(2)25-8-5-14-30-27(25)33)16-19(18-31-26)13-15-37-23-7-4-6-22(17-23)20-9-11-21(12-10-20)29(35)36/h4-12,14,16-18H,3,13,15H2,1-2H3,(H,35,36)

InChIKey

NDDFWZDUCAUBLT-UHFFFAOYSA-N

Compound name

4-[3-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]phenyl]benzoic acid

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]+	495.20268	227.5
[M+Na]+	517.18462	235.0
[M-H]-	493.18812	233.7
[M+NH4]+	512.22922	229.8
[M+K]+	533.15856	232.4
[M+H-H2O]+	477.19266	214.0
[M+HCOO]-	539.19360	238.3
[M+CH3COO]-	553.20925	233.0
[M+Na-2H]-	515.17007	228.1
[M]+	494.19485	227.8
[M]-	494.19595	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20268

227.5

[M+Na]+

517.18462

235.0

[M-H]-

493.18812

233.7

[M+NH4]+

512.22922

229.8

[M+K]+

533.15856

232.4

[M+H-H2O]+

477.19266

214.0

[M+HCOO]-

539.19360

238.3

[M+CH3COO]-

553.20925

233.0

[M+Na-2H]-

515.17007

228.1

[M]+

494.19485

227.8

[M]-

494.19595

227.8

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

Schembl4702611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe