PubChemLite - Schembl12829033 (C30H23N5O3)

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#N

InChI

InChI=1S/C30H23N5O3/c1-38-25-18-34-27(22-9-7-19(15-31)8-10-22)28-26(25)24(17-33-28)29(36)30(37)35-13-11-21(12-14-35)23(16-32)20-5-3-2-4-6-20/h2-10,17-18,33H,11-14H2,1H3

InChIKey

FUUOZYJDFAETAH-UHFFFAOYSA-N

Compound name

4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]benzonitrile

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]+	502.18736	221.0
[M+Na]+	524.16930	228.6
[M-H]-	500.17280	222.2
[M+NH4]+	519.21390	221.6
[M+K]+	540.14324	216.3
[M+H-H2O]+	484.17734	200.3
[M+HCOO]-	546.17828	223.9
[M+CH3COO]-	560.19393	221.4
[M+Na-2H]-	522.15475	214.5
[M]+	501.17953	209.3
[M]-	501.18063	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18736

221.0

[M+Na]+

524.16930

228.6

[M-H]-

500.17280

222.2

[M+NH4]+

519.21390

221.6

[M+K]+

540.14324

216.3

[M+H-H2O]+

484.17734

200.3

[M+HCOO]-

546.17828

223.9

[M+CH3COO]-

560.19393

221.4

[M+Na-2H]-

522.15475

214.5

[M]+

501.17953

209.3

[M]-

501.18063

209.3

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

Schembl12829033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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