PubChemLite - Chembl436596 (C19H18N4O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/C1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4

InChI

InChI=1S/C19H18N4O3/c1-2-26-15(24)8-5-12-9-11-21-18-16(12)22-19(25)14-4-3-10-20-17(14)23(18)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,22,25)/b8-5+

InChIKey

KERJMCSPJPMIQJ-VMPITWQZSA-N

Compound name

ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate

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]+	351.14516	191.8
[M+Na]+	373.12710	201.0
[M-H]-	349.13060	195.1
[M+NH4]+	368.17170	196.1
[M+K]+	389.10104	197.1
[M+H-H2O]+	333.13514	181.3
[M+HCOO]-	395.13608	204.7
[M+CH3COO]-	409.15173	199.1
[M+Na-2H]-	371.11255	194.3
[M]+	350.13733	191.9
[M]-	350.13843	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.14516

191.8

[M+Na]+

373.12710

201.0

[M-H]-

349.13060

195.1

[M+NH4]+

368.17170

196.1

[M+K]+

389.10104

197.1

[M+H-H2O]+

333.13514

181.3

[M+HCOO]-

395.13608

204.7

[M+CH3COO]-

409.15173

199.1

[M+Na-2H]-

371.11255

194.3

[M]+

350.13733

191.9

[M]-

350.13843

191.9

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

Chembl436596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe