PubChemLite - Schembl2629021 (C25H23N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=C(N=C5)N

InChI

InChI=1S/C25H23N7O4/c1-36-18-14-28-20(16-11-29-25(26)30-12-16)21-19(18)17(13-27-21)22(33)24(35)32-9-7-31(8-10-32)23(34)15-5-3-2-4-6-15/h2-6,11-14,27H,7-10H2,1H3,(H2,26,29,30)

InChIKey

VUVUHDLFLTURQP-UHFFFAOYSA-N

Compound name

1-[7-(2-aminopyrimidin-5-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]+	486.18843	213.0
[M+Na]+	508.17037	218.2
[M-H]-	484.17387	217.8
[M+NH4]+	503.21497	212.3
[M+K]+	524.14431	211.0
[M+H-H2O]+	468.17841	199.5
[M+HCOO]-	530.17935	222.4
[M+CH3COO]-	544.19500	217.7
[M+Na-2H]-	506.15582	211.8
[M]+	485.18060	210.3
[M]-	485.18170	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18843

213.0

[M+Na]+

508.17037

218.2

[M-H]-

484.17387

217.8

[M+NH4]+

503.21497

212.3

[M+K]+

524.14431

211.0

[M+H-H2O]+

468.17841

199.5

[M+HCOO]-

530.17935

222.4

[M+CH3COO]-

544.19500

217.7

[M+Na-2H]-

506.15582

211.8

[M]+

485.18060

210.3

[M]-

485.18170

210.3

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

Schembl2629021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe