PubChemLite - Schembl2629155 (C28H27N5O6S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CC=C(C=C5)S(=O)(=O)C)OC

InChI

InChI=1S/C28H27N5O6S/c1-17-16-32(12-13-33(17)27(35)21-6-4-5-11-29-21)28(36)26(34)20-14-30-25-23(20)22(39-2)15-31-24(25)18-7-9-19(10-8-18)40(3,37)38/h4-11,14-15,17,30H,12-13,16H2,1-3H3/t17-/m1/s1

InChIKey

GSSSROLFDNQHFW-QGZVFWFLSA-N

Compound name

1-[4-methoxy-7-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-3-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

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]+	562.17548	230.6
[M+Na]+	584.15742	236.3
[M-H]-	560.16092	237.1
[M+NH4]+	579.20202	229.4
[M+K]+	600.13136	230.3
[M+H-H2O]+	544.16546	219.8
[M+HCOO]-	606.16640	234.6
[M+CH3COO]-	620.18205	247.0
[M+Na-2H]-	582.14287	227.7
[M]+	561.16765	233.4
[M]-	561.16875	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.17548

230.6

[M+Na]+

584.15742

236.3

[M-H]-

560.16092

237.1

[M+NH4]+

579.20202

229.4

[M+K]+

600.13136

230.3

[M+H-H2O]+

544.16546

219.8

[M+HCOO]-

606.16640

234.6

[M+CH3COO]-

620.18205

247.0

[M+Na-2H]-

582.14287

227.7

[M]+

561.16765

233.4

[M]-

561.16875

233.4

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

Schembl2629155

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe