PubChemLite - Schembl12752433 (C27H25N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CC=CO5)CC3)OC

InChI

InChI=1S/C27H25N3O5/c1-33-21-16-29-26(34-2)24-23(21)19(15-28-24)25(31)27(32)30-12-10-18(11-13-30)22(20-9-6-14-35-20)17-7-4-3-5-8-17/h3-9,14-16,28H,10-13H2,1-2H3

InChIKey

XLFMYJQMJSZSHG-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[furan-2-yl(phenyl)methylidene]piperidin-1-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]+	472.18668	210.6
[M+Na]+	494.16862	214.8
[M-H]-	470.17212	220.0
[M+NH4]+	489.21322	215.5
[M+K]+	510.14256	210.7
[M+H-H2O]+	454.17666	199.9
[M+HCOO]-	516.17760	223.3
[M+CH3COO]-	530.19325	217.5
[M+Na-2H]-	492.15407	205.6
[M]+	471.17885	211.1
[M]-	471.17995	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.18668

210.6

[M+Na]+

494.16862

214.8

[M-H]-

470.17212

220.0

[M+NH4]+

489.21322

215.5

[M+K]+

510.14256

210.7

[M+H-H2O]+

454.17666

199.9

[M+HCOO]-

516.17760

223.3

[M+CH3COO]-

530.19325

217.5

[M+Na-2H]-

492.15407

205.6

[M]+

471.17885

211.1

[M]-

471.17995

211.1

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

Schembl12752433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe