PubChemLite - Schembl12828769 (C35H33N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=CC=C(C=C5)C(=O)N6CCCCC6

InChI

InChI=1S/C35H33N5O4/c1-44-29-22-38-31(25-10-12-26(13-11-25)34(42)39-16-6-3-7-17-39)32-30(29)28(21-37-32)33(41)35(43)40-18-14-24(15-19-40)27(20-36)23-8-4-2-5-9-23/h2,4-5,8-13,21-22,37H,3,6-7,14-19H2,1H3

InChIKey

OPSNGQHRUQSJBP-UHFFFAOYSA-N

Compound name

2-[1-[2-[4-methoxy-7-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	588.26051	240.3
[M+Na]+	610.24245	242.6
[M-H]-	586.24595	243.6
[M+NH4]+	605.28705	236.3
[M+K]+	626.21639	230.7
[M+H-H2O]+	570.25049	219.1
[M+HCOO]-	632.25143	241.5
[M+CH3COO]-	646.26708	239.9
[M+Na-2H]-	608.22790	231.6
[M]+	587.25268	227.2
[M]-	587.25378	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.26051

240.3

[M+Na]+

610.24245

242.6

[M-H]-

586.24595

243.6

[M+NH4]+

605.28705

236.3

[M+K]+

626.21639

230.7

[M+H-H2O]+

570.25049

219.1

[M+HCOO]-

632.25143

241.5

[M+CH3COO]-

646.26708

239.9

[M+Na-2H]-

608.22790

231.6

[M]+

587.25268

227.2

[M]-

587.25378

227.2

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

Schembl12828769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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