PubChemLite - Schembl1763629 (C26H24N6O4)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H24N6O4/c1-16-27-12-18(13-28-16)22-23-21(20(36-2)15-30-22)19(14-29-23)24(33)26(35)32-10-8-31(9-11-32)25(34)17-6-4-3-5-7-17/h3-7,12-15,29H,8-11H2,1-2H3

InChIKey

OIVAPUSAYDORCK-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methylpyrimidin-5-yl)-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	215.4
[M+Na]+	507.17512	220.9
[M-H]-	483.17862	220.2
[M+NH4]+	502.21972	215.1
[M+K]+	523.14906	213.6
[M+H-H2O]+	467.18316	201.5
[M+HCOO]-	529.18410	223.8
[M+CH3COO]-	543.19975	220.2
[M+Na-2H]-	505.16057	213.1
[M]+	484.18535	214.2
[M]-	484.18645	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19318

215.4

[M+Na]+

507.17512

220.9

[M-H]-

483.17862

220.2

[M+NH4]+

502.21972

215.1

[M+K]+

523.14906

213.6

[M+H-H2O]+

467.18316

201.5

[M+HCOO]-

529.18410

223.8

[M+CH3COO]-

543.19975

220.2

[M+Na-2H]-

505.16057

213.1

[M]+

484.18535

214.2

[M]-

484.18645

214.2

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

Schembl1763629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe