PubChemLite - Sis3 free base (C28H27N3O3)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5

InChI

InChI=1S/C28H27N3O3/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31/h4-12,14,16-17H,13,15,18H2,1-3H3/b12-11+

InChIKey

IJYPHMXWKKKHGT-VAWYXSNFSA-N

Compound name

(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-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]+	454.21251	214.0
[M+Na]+	476.19445	230.7
[M+NH4]+	471.23905	220.7
[M+K]+	492.16839	222.9
[M-H]-	452.19795	219.6
[M+Na-2H]-	474.17990	221.2
[M]+	453.20468	218.1
[M]-	453.20578	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.21251

214.0

[M+Na]+

476.19445

230.7

[M+NH4]+

471.23905

220.7

[M+K]+

492.16839

222.9

[M-H]-

452.19795

219.6

[M+Na-2H]-

474.17990

221.2

[M]+

453.20468

218.1

[M]-

453.20578

218.1

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

Sis3 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe