PubChemLite - Schembl12828730 (C34H31N5O4)

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)N6CCCC6

InChI

InChI=1S/C34H31N5O4/c1-43-28-21-37-30(24-9-11-25(12-10-24)33(41)38-15-5-6-16-38)31-29(28)27(20-36-31)32(40)34(42)39-17-13-23(14-18-39)26(19-35)22-7-3-2-4-8-22/h2-4,7-12,20-21,36H,5-6,13-18H2,1H3

InChIKey

XQWDGDFMHWEMST-UHFFFAOYSA-N

Compound name

2-[1-[2-[4-methoxy-7-[4-(pyrrolidine-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]+	574.24488	237.0
[M+Na]+	596.22682	240.4
[M-H]-	572.23032	241.7
[M+NH4]+	591.27142	235.6
[M+K]+	612.20076	229.0
[M+H-H2O]+	556.23486	217.1
[M+HCOO]-	618.23580	240.8
[M+CH3COO]-	632.25145	237.9
[M+Na-2H]-	594.21227	226.6
[M]+	573.23705	226.0
[M]-	573.23815	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.24488

237.0

[M+Na]+

596.22682

240.4

[M-H]-

572.23032

241.7

[M+NH4]+

591.27142

235.6

[M+K]+

612.20076

229.0

[M+H-H2O]+

556.23486

217.1

[M+HCOO]-

618.23580

240.8

[M+CH3COO]-

632.25145

237.9

[M+Na-2H]-

594.21227

226.6

[M]+

573.23705

226.0

[M]-

573.23815

226.0

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

Schembl12828730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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