PubChemLite - Nsc657024 (C28H27N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC2=C(C1)C3=C(C4=C2C5=C(N4)N=CC=C5)C(=O)N(C3=O)C6=CC=C(C=C6)OC

InChI

InChI=1S/C28H27N3O3/c1-28(2,3)15-7-12-18-20(14-15)22-23(24-21(18)19-6-5-13-29-25(19)30-24)27(33)31(26(22)32)16-8-10-17(34-4)11-9-16/h5-6,8-11,13,15H,7,12,14H2,1-4H3,(H,29,30)

InChIKey

FGMRXRNHOFVNTC-UHFFFAOYSA-N

Compound name

9-tert-butyl-4-(4-methoxyphenyl)-4,18,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7(12),14(19),15,17-hexaene-3,5-dione

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]+	454.21251	217.1
[M+Na]+	476.19445	226.5
[M-H]-	452.19795	223.2
[M+NH4]+	471.23905	228.8
[M+K]+	492.16839	218.5
[M+H-H2O]+	436.20249	207.7
[M+HCOO]-	498.20343	227.0
[M+CH3COO]-	512.21908	224.6
[M+Na-2H]-	474.17990	215.3
[M]+	453.20468	219.2
[M]-	453.20578	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.21251

217.1

[M+Na]+

476.19445

226.5

[M-H]-

452.19795

223.2

[M+NH4]+

471.23905

228.8

[M+K]+

492.16839

218.5

[M+H-H2O]+

436.20249

207.7

[M+HCOO]-

498.20343

227.0

[M+CH3COO]-

512.21908

224.6

[M+Na-2H]-

474.17990

215.3

[M]+

453.20468

219.2

[M]-

453.20578

219.2

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

Nsc657024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe