PubChemLite - Schembl1763064 (C30H31N7O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C30H31N7O5/c1-30(2,3)35-27(39)21-16-31-20(15-32-21)24-25-23(22(42-4)17-34-24)19(14-33-25)26(38)29(41)37-12-10-36(11-13-37)28(40)18-8-6-5-7-9-18/h5-9,14-17,33H,10-13H2,1-4H3,(H,35,39)

InChIKey

WCFXJEXTBILNOY-UHFFFAOYSA-N

Compound name

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-tert-butylpyrazine-2-carboxamide

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]+	570.24593	232.8
[M+Na]+	592.22787	235.4
[M-H]-	568.23137	237.8
[M+NH4]+	587.27247	228.8
[M+K]+	608.20181	229.8
[M+H-H2O]+	552.23591	219.7
[M+HCOO]-	614.23685	238.9
[M+CH3COO]-	628.25250	253.7
[M+Na-2H]-	590.21332	231.2
[M]+	569.23810	231.9
[M]-	569.23920	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.24593

232.8

[M+Na]+

592.22787

235.4

[M-H]-

568.23137

237.8

[M+NH4]+

587.27247

228.8

[M+K]+

608.20181

229.8

[M+H-H2O]+

552.23591

219.7

[M+HCOO]-

614.23685

238.9

[M+CH3COO]-

628.25250

253.7

[M+Na-2H]-

590.21332

231.2

[M]+

569.23810

231.9

[M]-

569.23920

231.9

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

Schembl1763064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe