E 4080 (C27H34N4O3)

Structural Information

Molecular Formula

SMILES

CN(CCCNC(=O)C/C=C/C1=CC=C(C=C1)N2C=CN=C2)CCC3=CC(=CC(=C3)OC)OC

InChI

InChI=1S/C27H34N4O3/c1-30(16-12-23-18-25(33-2)20-26(19-23)34-3)15-5-13-29-27(32)7-4-6-22-8-10-24(11-9-22)31-17-14-28-21-31/h4,6,8-11,14,17-21H,5,7,12-13,15-16H2,1-3H3,(H,29,32)/b6-4+

InChIKey

QTTYQKNTVMKMMI-GQCTYLIASA-N

Compound name

(E)-N-[3-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide

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]+	463.270376	216.5
[M+Na]+	485.252318	219.3
[M-H]-	461.255824	224.0
[M+NH4]+	480.296923	223.4
[M+K]+	501.226258	214.4
[M+H-H2O]+	445.260360	203.9
[M+HCOO]-	507.261301	238.3
[M+CH3COO]-	521.276951	242.2
[M+Na-2H]-	483.237766	214.9
[M]+	462.26255142	222.1
[M]-	462.26364858	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.270376

216.5

[M+Na]+

485.252318

219.3

[M-H]-

461.255824

224.0

[M+NH4]+

480.296923

223.4

[M+K]+

501.226258

214.4

[M+H-H2O]+

445.260360

203.9

[M+HCOO]-

507.261301

238.3

[M+CH3COO]-

521.276951

242.2

[M+Na-2H]-

483.237766

214.9

[M]+

462.26255142

222.1

[M]-

462.26364858

222.1

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

E 4080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe