Brn 4215149 (C25H29N3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2N3CCCCC3C4N2CCC5=C4NC6=CC=CC=C56)OC

InChI

InChI=1S/C25H29N3O2/c1-29-16-10-11-19(22(15-16)30-2)25-27-13-6-5-9-21(27)24-23-18(12-14-28(24)25)17-7-3-4-8-20(17)26-23/h3-4,7-8,10-11,15,21,24-26H,5-6,9,12-14H2,1-2H3

InChIKey

OPAURFWSUNCBPO-UHFFFAOYSA-N

Compound name

9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene

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]+	404.233256	198.5
[M+Na]+	426.215198	205.2
[M-H]-	402.218704	203.0
[M+NH4]+	421.259803	211.8
[M+K]+	442.189138	197.3
[M+H-H2O]+	386.223240	188.0
[M+HCOO]-	448.224181	208.1
[M+CH3COO]-	462.239831	205.8
[M+Na-2H]-	424.200646	196.3
[M]+	403.22543142	196.6
[M]-	403.22652858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.233256

198.5

[M+Na]+

426.215198

205.2

[M-H]-

402.218704

203.0

[M+NH4]+

421.259803

211.8

[M+K]+

442.189138

197.3

[M+H-H2O]+

386.223240

188.0

[M+HCOO]-

448.224181

208.1

[M+CH3COO]-

462.239831

205.8

[M+Na-2H]-

424.200646

196.3

[M]+

403.22543142

196.6

[M]-

403.22652858

196.6

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

Brn 4215149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe