PubChemLite - Schembl2629235 (C26H24N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)NC5=CC=CC=N5

InChI

InChI=1S/C26H24N6O4/c1-36-19-16-29-24(30-20-9-5-6-10-27-20)22-21(19)18(15-28-22)23(33)26(35)32-13-11-31(12-14-32)25(34)17-7-3-2-4-8-17/h2-10,15-16,28H,11-14H2,1H3,(H,27,29,30)

InChIKey

REFDZFSLYDVYEK-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(pyridin-2-ylamino)-1H-pyrrolo[2,3-c]pyridin-3-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]+	485.19318	211.5
[M+Na]+	507.17512	215.3
[M-H]-	483.17862	217.3
[M+NH4]+	502.21972	212.0
[M+K]+	523.14906	208.6
[M+H-H2O]+	467.18316	197.9
[M+HCOO]-	529.18410	222.6
[M+CH3COO]-	543.19975	216.5
[M+Na-2H]-	505.16057	211.4
[M]+	484.18535	209.0
[M]-	484.18645	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19318

211.5

[M+Na]+

507.17512

215.3

[M-H]-

483.17862

217.3

[M+NH4]+

502.21972

212.0

[M+K]+

523.14906

208.6

[M+H-H2O]+

467.18316

197.9

[M+HCOO]-

529.18410

222.6

[M+CH3COO]-

543.19975

216.5

[M+Na-2H]-

505.16057

211.4

[M]+

484.18535

209.0

[M]-

484.18645

209.0

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

Schembl2629235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe