PubChemLite - Chembl189423 (C25H26N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N4O4/c1-5-29-22-19(24(30)28(4)20-8-6-16(3)27-23(20)29)13-17(14-26-22)10-11-33-21-9-7-18(25(31)32)12-15(21)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)

InChIKey

VVGYTKPWIXNEOX-UHFFFAOYSA-N

Compound name

4-[2-(2-ethyl-5,9-dimethyl-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]-3-methylbenzoic 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]+	447.20268	213.7
[M+Na]+	469.18462	222.7
[M-H]-	445.18812	217.7
[M+NH4]+	464.22922	219.0
[M+K]+	485.15856	221.3
[M+H-H2O]+	429.19266	202.0
[M+HCOO]-	491.19360	225.0
[M+CH3COO]-	505.20925	220.7
[M+Na-2H]-	467.17007	213.5
[M]+	446.19485	216.1
[M]-	446.19595	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20268

213.7

[M+Na]+

469.18462

222.7

[M-H]-

445.18812

217.7

[M+NH4]+

464.22922

219.0

[M+K]+

485.15856

221.3

[M+H-H2O]+

429.19266

202.0

[M+HCOO]-

491.19360

225.0

[M+CH3COO]-

505.20925

220.7

[M+Na-2H]-

467.17007

213.5

[M]+

446.19485

216.1

[M]-

446.19595

216.1

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

Chembl189423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe