PubChemLite - Schembl12752452 (C28H28N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4OC)OC)C5=CC=CC=C5

InChI

InChI=1S/C28H28N4O5/c1-16-22(17(2)37-31-16)23(18-8-6-5-7-9-18)19-10-12-32(13-11-19)28(34)26(33)20-14-29-25-24(20)21(35-3)15-30-27(25)36-4/h5-9,14-15,29H,10-13H2,1-4H3

InChIKey

DXUXDQYEJOFRIR-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)-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]+	501.21324	219.9
[M+Na]+	523.19518	225.3
[M-H]-	499.19868	228.7
[M+NH4]+	518.23978	222.8
[M+K]+	539.16912	220.8
[M+H-H2O]+	483.20322	208.8
[M+HCOO]-	545.20416	230.8
[M+CH3COO]-	559.21981	226.2
[M+Na-2H]-	521.18063	212.9
[M]+	500.20541	222.0
[M]-	500.20651	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21324

219.9

[M+Na]+

523.19518

225.3

[M-H]-

499.19868

228.7

[M+NH4]+

518.23978

222.8

[M+K]+

539.16912

220.8

[M+H-H2O]+

483.20322

208.8

[M+HCOO]-

545.20416

230.8

[M+CH3COO]-

559.21981

226.2

[M+Na-2H]-

521.18063

212.9

[M]+

500.20541

222.0

[M]-

500.20651

222.0

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

Schembl12752452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe