PubChemLite - Schembl1473058 (C28H27N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#CC4CC4)C5=CC=CC=C5)CC3)OC

InChI

InChI=1S/C28H27N3O4/c1-34-23-17-30-27(35-2)25-24(23)22(16-29-25)26(32)28(33)31-14-12-20(13-15-31)21(11-10-18-8-9-18)19-6-4-3-5-7-19/h3-7,16-18,29H,8-9,12-15H2,1-2H3

InChIKey

QXHXJQMSKQAGIT-UHFFFAOYSA-N

Compound name

1-[4-(3-cyclopropyl-1-phenylprop-2-ynylidene)piperidin-1-yl]-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-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]+	470.20744	213.9
[M+Na]+	492.18938	225.9
[M-H]-	468.19288	218.9
[M+NH4]+	487.23398	215.2
[M+K]+	508.16332	211.9
[M+H-H2O]+	452.19742	199.8
[M+HCOO]-	514.19836	222.2
[M+CH3COO]-	528.21401	219.0
[M+Na-2H]-	490.17483	209.4
[M]+	469.19961	210.0
[M]-	469.20071	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.20744

213.9

[M+Na]+

492.18938

225.9

[M-H]-

468.19288

218.9

[M+NH4]+

487.23398

215.2

[M+K]+

508.16332

211.9

[M+H-H2O]+

452.19742

199.8

[M+HCOO]-

514.19836

222.2

[M+CH3COO]-

528.21401

219.0

[M+Na-2H]-

490.17483

209.4

[M]+

469.19961

210.0

[M]-

469.20071

210.0

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

Schembl1473058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe