PubChemLite - Brn 4215144 (C25H29N3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1OC)C2N3CCCCC3C4N2CCC5=C4NC6=CC=CC=C56

InChI

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

InChIKey

UGEUDCCVECRBFX-UHFFFAOYSA-N

Compound name

9-(2,3-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]+	404.23326	198.5
[M+Na]+	426.21520	205.2
[M-H]-	402.21870	203.0
[M+NH4]+	421.25980	211.8
[M+K]+	442.18914	197.3
[M+H-H2O]+	386.22324	188.0
[M+HCOO]-	448.22418	208.1
[M+CH3COO]-	462.23983	205.8
[M+Na-2H]-	424.20065	196.3
[M]+	403.22543	196.6
[M]-	403.22653	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.23326

198.5

[M+Na]+

426.21520

205.2

[M-H]-

402.21870

203.0

[M+NH4]+

421.25980

211.8

[M+K]+

442.18914

197.3

[M+H-H2O]+

386.22324

188.0

[M+HCOO]-

448.22418

208.1

[M+CH3COO]-

462.23983

205.8

[M+Na-2H]-

424.20065

196.3

[M]+

403.22543

196.6

[M]-

403.22653

196.6

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

Brn 4215144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe