PubChemLite - Schembl1473741 (C25H23N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23N5O5/c1-33-18-13-27-24(34-2)21-20(18)17(12-26-21)22(31)25(32)30-10-8-16(9-11-30)19(23-29-28-14-35-23)15-6-4-3-5-7-15/h3-7,12-14,26H,8-11H2,1-2H3

InChIKey

FZCIGYYPLJWSEV-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[1,3,4-oxadiazol-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]+	474.17720	208.3
[M+Na]+	496.15914	213.3
[M-H]-	472.16264	215.6
[M+NH4]+	491.20374	210.4
[M+K]+	512.13308	209.0
[M+H-H2O]+	456.16718	196.5
[M+HCOO]-	518.16812	219.0
[M+CH3COO]-	532.18377	214.6
[M+Na-2H]-	494.14459	204.2
[M]+	473.16937	209.1
[M]-	473.17047	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.17720

208.3

[M+Na]+

496.15914

213.3

[M-H]-

472.16264

215.6

[M+NH4]+

491.20374

210.4

[M+K]+

512.13308

209.0

[M+H-H2O]+

456.16718

196.5

[M+HCOO]-

518.16812

219.0

[M+CH3COO]-

532.18377

214.6

[M+Na-2H]-

494.14459

204.2

[M]+

473.16937

209.1

[M]-

473.17047

209.1

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

Schembl1473741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe