PubChemLite - Schembl5782914 (C26H25N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(N=CC=C2)N(C3=C(C1=O)C=C(C=N3)CCOC4=CC=NC5=CC=CC=C54)CC

InChI

InChI=1S/C26H25N5O2/c1-3-30-22-10-7-13-28-25(22)31(4-2)24-20(26(30)32)16-18(17-29-24)12-15-33-23-11-14-27-21-9-6-5-8-19(21)23/h5-11,13-14,16-17H,3-4,12,15H2,1-2H3

InChIKey

IERLQIIYEWHKLR-UHFFFAOYSA-N

Compound name

2,9-diethyl-13-(2-quinolin-4-yloxyethyl)-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]+	440.20812	215.7
[M+Na]+	462.19006	225.1
[M-H]-	438.19356	219.5
[M+NH4]+	457.23466	220.9
[M+K]+	478.16400	220.3
[M+H-H2O]+	422.19810	201.6
[M+HCOO]-	484.19904	226.7
[M+CH3COO]-	498.21469	222.0
[M+Na-2H]-	460.17551	219.8
[M]+	439.20029	216.6
[M]-	439.20139	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20812

215.7

[M+Na]+

462.19006

225.1

[M-H]-

438.19356

219.5

[M+NH4]+

457.23466

220.9

[M+K]+

478.16400

220.3

[M+H-H2O]+

422.19810

201.6

[M+HCOO]-

484.19904

226.7

[M+CH3COO]-

498.21469

222.0

[M+Na-2H]-

460.17551

219.8

[M]+

439.20029

216.6

[M]-

439.20139

216.6

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

Schembl5782914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe