PubChemLite - Schembl12752470 (C30H29N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4OC)OC)C5=CC=CC=C5

InChI

InChI=1S/C30H29N3O5/c1-36-23-12-8-7-11-21(23)25(19-9-5-4-6-10-19)20-13-15-33(16-14-20)30(35)28(34)22-17-31-27-26(22)24(37-2)18-32-29(27)38-3/h4-12,17-18,31H,13-16H2,1-3H3

InChIKey

BLOGMEJIMVVDCK-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methoxyphenyl)-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]+	512.21800	223.3
[M+Na]+	534.19994	226.7
[M-H]-	510.20344	231.1
[M+NH4]+	529.24454	225.8
[M+K]+	550.17388	220.8
[M+H-H2O]+	494.20798	210.3
[M+HCOO]-	556.20892	234.6
[M+CH3COO]-	570.22457	228.5
[M+Na-2H]-	532.18539	219.0
[M]+	511.21017	223.2
[M]-	511.21127	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.21800

223.3

[M+Na]+

534.19994

226.7

[M-H]-

510.20344

231.1

[M+NH4]+

529.24454

225.8

[M+K]+

550.17388

220.8

[M+H-H2O]+

494.20798

210.3

[M+HCOO]-

556.20892

234.6

[M+CH3COO]-

570.22457

228.5

[M+Na-2H]-

532.18539

219.0

[M]+

511.21017

223.2

[M]-

511.21127

223.2

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

Schembl12752470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe