PubChemLite - Schembl12828722 (C30H26N4O5S)

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)S(=O)(=O)C

InChI

InChI=1S/C30H26N4O5S/c1-39-25-18-33-27(21-8-10-22(11-9-21)40(2,37)38)28-26(25)24(17-32-28)29(35)30(36)34-14-12-20(13-15-34)23(16-31)19-6-4-3-5-7-19/h3-11,17-18,32H,12-15H2,1-2H3

InChIKey

AQFZABRHRFMJAF-UHFFFAOYSA-N

Compound name

2-[1-[2-[4-methoxy-7-(4-methylsulfonylphenyl)-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]+	555.16968	243.0
[M+Na]+	577.15162	250.0
[M-H]-	553.15512	247.8
[M+NH4]+	572.19622	243.6
[M+K]+	593.12556	240.6
[M+H-H2O]+	537.15966	225.8
[M+HCOO]-	599.16060	245.7
[M+CH3COO]-	613.17625	245.4
[M+Na-2H]-	575.13707	237.8
[M]+	554.16185	237.6
[M]-	554.16295	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.16968

243.0

[M+Na]+

577.15162

250.0

[M-H]-

553.15512

247.8

[M+NH4]+

572.19622

243.6

[M+K]+

593.12556

240.6

[M+H-H2O]+

537.15966

225.8

[M+HCOO]-

599.16060

245.7

[M+CH3COO]-

613.17625

245.4

[M+Na-2H]-

575.13707

237.8

[M]+

554.16185

237.6

[M]-

554.16295

237.6

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

Schembl12828722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe