PubChemLite - 4-[2-(ethyl[?]yl)ethoxy]-3-methyl-benzoic acid (C25H23N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N3C=CN=C3C4=C1N=CC(=C4)CCOC5=C(C=C(C=C5)C(=O)O)C

InChI

InChI=1S/C25H23N5O3/c1-3-29-23-19(22-27-10-11-30(22)20-5-4-9-26-24(20)29)14-17(15-28-23)8-12-33-21-7-6-18(25(31)32)13-16(21)2/h4-7,9-11,13-15H,3,8,12H2,1-2H3,(H,31,32)

InChIKey

IELVKEIOVUWSKC-UHFFFAOYSA-N

Compound name

4-[2-(13-ethyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-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]+	442.18736	211.7
[M+Na]+	464.16930	221.4
[M-H]-	440.17280	215.9
[M+NH4]+	459.21390	218.2
[M+K]+	480.14324	217.6
[M+H-H2O]+	424.17734	199.5
[M+HCOO]-	486.17828	223.4
[M+CH3COO]-	500.19393	218.8
[M+Na-2H]-	462.15475	213.3
[M]+	441.17953	214.1
[M]-	441.18063	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18736

211.7

[M+Na]+

464.16930

221.4

[M-H]-

440.17280

215.9

[M+NH4]+

459.21390

218.2

[M+K]+

480.14324

217.6

[M+H-H2O]+

424.17734

199.5

[M+HCOO]-

486.17828

223.4

[M+CH3COO]-

500.19393

218.8

[M+Na-2H]-

462.15475

213.3

[M]+

441.17953

214.1

[M]-

441.18063

214.1

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

4-[2-(ethyl[?]yl)ethoxy]-3-methyl-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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