PubChemLite - Schembl5757885 (C26H27N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4C(C(=O)N5C)C)C

InChI

InChI=1S/C26H27N5O3/c1-5-31-23-18(26(33)30(4)20-9-7-12-27-24(20)31)14-17(15-28-23)11-13-34-21-10-6-8-19-22(21)16(2)25(32)29(19)3/h6-10,12,14-16H,5,11,13H2,1-4H3

InChIKey

IPZBAWJXHQXJKW-UHFFFAOYSA-N

Compound name

13-[2-[(1,3-dimethyl-2-oxo-3H-indol-4-yl)oxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	458.21868	220.9
[M+Na]+	480.20062	231.6
[M-H]-	456.20412	226.1
[M+NH4]+	475.24522	227.9
[M+K]+	496.17456	227.4
[M+H-H2O]+	440.20866	208.3
[M+HCOO]-	502.20960	231.8
[M+CH3COO]-	516.22525	227.9
[M+Na-2H]-	478.18607	218.8
[M]+	457.21085	223.4
[M]-	457.21195	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.21868

220.9

[M+Na]+

480.20062

231.6

[M-H]-

456.20412

226.1

[M+NH4]+

475.24522

227.9

[M+K]+

496.17456

227.4

[M+H-H2O]+

440.20866

208.3

[M+HCOO]-

502.20960

231.8

[M+CH3COO]-

516.22525

227.9

[M+Na-2H]-

478.18607

218.8

[M]+

457.21085

223.4

[M]-

457.21195

223.4

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

Schembl5757885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe