PubChemLite - Schembl12752474 (C29H26FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H26FN3O4/c1-36-23-17-32-28(37-2)26-25(23)22(16-31-26)27(34)29(35)33-13-11-19(12-14-33)24(18-7-4-3-5-8-18)20-9-6-10-21(30)15-20/h3-10,15-17,31H,11-14H2,1-2H3

InChIKey

KEFLIHDFEBDHSA-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(3-fluorophenyl)-phenylmethylidene]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]+	500.19801	220.2
[M+Na]+	522.17995	224.6
[M-H]-	498.18345	226.8
[M+NH4]+	517.22455	223.3
[M+K]+	538.15389	217.4
[M+H-H2O]+	482.18799	206.6
[M+HCOO]-	544.18893	230.7
[M+CH3COO]-	558.20458	225.4
[M+Na-2H]-	520.16540	215.5
[M]+	499.19018	217.6
[M]-	499.19128	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19801

220.2

[M+Na]+

522.17995

224.6

[M-H]-

498.18345

226.8

[M+NH4]+

517.22455

223.3

[M+K]+

538.15389

217.4

[M+H-H2O]+

482.18799

206.6

[M+HCOO]-

544.18893

230.7

[M+CH3COO]-

558.20458

225.4

[M+Na-2H]-

520.16540

215.5

[M]+

499.19018

217.6

[M]-

499.19128

217.6

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

Schembl12752474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe