PubChemLite - Schembl2629147 (C24H23N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C(=CC=N5)N

InChI

InChI=1S/C24H23N7O4/c1-35-17-14-27-22(31-18(25)7-8-28-31)20-19(17)16(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)15-5-3-2-4-6-15/h2-8,13-14,26H,9-12,25H2,1H3

InChIKey

IWVBHLHDFVEFOU-UHFFFAOYSA-N

Compound name

1-[7-(5-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-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]+	474.18843	207.8
[M+Na]+	496.17037	213.1
[M-H]-	472.17387	213.7
[M+NH4]+	491.21497	209.8
[M+K]+	512.14431	207.1
[M+H-H2O]+	456.17841	195.7
[M+HCOO]-	518.17935	218.8
[M+CH3COO]-	532.19500	213.5
[M+Na-2H]-	494.15582	203.9
[M]+	473.18060	206.0
[M]-	473.18170	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18843

207.8

[M+Na]+

496.17037

213.1

[M-H]-

472.17387

213.7

[M+NH4]+

491.21497

209.8

[M+K]+

512.14431

207.1

[M+H-H2O]+

456.17841

195.7

[M+HCOO]-

518.17935

218.8

[M+CH3COO]-

532.19500

213.5

[M+Na-2H]-

494.15582

203.9

[M]+

473.18060

206.0

[M]-

473.18170

206.0

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

Schembl2629147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe