PubChemLite - Schembl12828498 (C33H30N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C1=CC=C(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C#N)C5=CC=CC=C5)CC4)OC

InChI

InChI=1S/C33H30N4O5/c1-20(2)42-33(40)24-11-9-23(10-12-24)29-30-28(27(41-3)19-36-29)26(18-35-30)31(38)32(39)37-15-13-22(14-16-37)25(17-34)21-7-5-4-6-8-21/h4-12,18-20,35H,13-16H2,1-3H3

InChIKey

VNVQSFCCRHZYQB-UHFFFAOYSA-N

Compound name

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

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]+	563.22888	238.7
[M+Na]+	585.21082	242.9
[M-H]-	561.21432	242.4
[M+NH4]+	580.25542	237.8
[M+K]+	601.18476	233.7
[M+H-H2O]+	545.21886	219.5
[M+HCOO]-	607.21980	244.0
[M+CH3COO]-	621.23545	255.9
[M+Na-2H]-	583.19627	230.6
[M]+	562.22105	231.6
[M]-	562.22215	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.22888

238.7

[M+Na]+

585.21082

242.9

[M-H]-

561.21432

242.4

[M+NH4]+

580.25542

237.8

[M+K]+

601.18476

233.7

[M+H-H2O]+

545.21886

219.5

[M+HCOO]-

607.21980

244.0

[M+CH3COO]-

621.23545

255.9

[M+Na-2H]-

583.19627

230.6

[M]+

562.22105

231.6

[M]-

562.22215

231.6

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

Schembl12828498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe