PubChemLite - Schembl5758170 (C26H27N5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4C(OC(=O)N5)(C)C)C

InChI

InChI=1S/C26H27N5O4/c1-5-31-22-17(24(32)30(4)19-9-7-12-27-23(19)31)14-16(15-28-22)11-13-34-20-10-6-8-18-21(20)26(2,3)35-25(33)29-18/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,29,33)

InChIKey

DRJBPCWISKTSAI-UHFFFAOYSA-N

Compound name

5-[2-(2-ethyl-9-methyl-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]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

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]+	474.21358	224.2
[M+Na]+	496.19552	234.0
[M-H]-	472.19902	227.8
[M+NH4]+	491.24012	228.2
[M+K]+	512.16946	231.1
[M+H-H2O]+	456.20356	209.6
[M+HCOO]-	518.20450	230.6
[M+CH3COO]-	532.22015	229.7
[M+Na-2H]-	494.18097	225.8
[M]+	473.20575	224.6
[M]-	473.20685	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.21358

224.2

[M+Na]+

496.19552

234.0

[M-H]-

472.19902

227.8

[M+NH4]+

491.24012

228.2

[M+K]+

512.16946

231.1

[M+H-H2O]+

456.20356

209.6

[M+HCOO]-

518.20450

230.6

[M+CH3COO]-

532.22015

229.7

[M+Na-2H]-

494.18097

225.8

[M]+

473.20575

224.6

[M]-

473.20685

224.6

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

Schembl5758170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe