PubChemLite - Einecs 270-004-7 (C21H19N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C3=C4C(=C(C=C3)N5CCOCC5)C=CC=C4C(=O)N2NC1=O

InChI

InChI=1S/C21H19N3O5/c1-2-29-21(27)17-18-13-6-7-15(23-8-10-28-11-9-23)12-4-3-5-14(16(12)13)20(26)24(18)22-19(17)25/h3-7H,2,8-11H2,1H3,(H,22,25)

InChIKey

LQCWXOOQZZDWCC-UHFFFAOYSA-N

Compound name

ethyl 6-morpholin-4-yl-12,15-dioxo-13,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10-hexaene-11-carboxylate

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]+	394.13976	191.0
[M+Na]+	416.12170	200.5
[M-H]-	392.12520	195.7
[M+NH4]+	411.16630	200.9
[M+K]+	432.09564	195.7
[M+H-H2O]+	376.12974	180.7
[M+HCOO]-	438.13068	203.4
[M+CH3COO]-	452.14633	200.0
[M+Na-2H]-	414.10715	194.0
[M]+	393.13193	195.1
[M]-	393.13303	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.13976

191.0

[M+Na]+

416.12170

200.5

[M-H]-

392.12520

195.7

[M+NH4]+

411.16630

200.9

[M+K]+

432.09564

195.7

[M+H-H2O]+

376.12974

180.7

[M+HCOO]-

438.13068

203.4

[M+CH3COO]-

452.14633

200.0

[M+Na-2H]-

414.10715

194.0

[M]+

393.13193

195.1

[M]-

393.13303

195.1

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

Einecs 270-004-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe