PubChemLite - Schembl2633289 (C27H26N6O6)

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=C5OC)OC

InChI

InChI=1S/C27H26N6O6/c1-37-19-15-29-21(18-14-30-27(39-3)31-24(18)38-2)22-20(19)17(13-28-22)23(34)26(36)33-11-9-32(10-12-33)25(35)16-7-5-4-6-8-16/h4-8,13-15,28H,9-12H2,1-3H3

InChIKey

FXVHTINBLGMWQZ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(2,4-dimethoxypyrimidin-5-yl)-4-methoxy-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]+	531.19868	223.5
[M+Na]+	553.18062	228.6
[M-H]-	529.18412	228.6
[M+NH4]+	548.22522	221.3
[M+K]+	569.15456	223.0
[M+H-H2O]+	513.18866	209.5
[M+HCOO]-	575.18960	231.8
[M+CH3COO]-	589.20525	227.9
[M+Na-2H]-	551.16607	220.7
[M]+	530.19085	225.6
[M]-	530.19195	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.19868

223.5

[M+Na]+

553.18062

228.6

[M-H]-

529.18412

228.6

[M+NH4]+

548.22522

221.3

[M+K]+

569.15456

223.0

[M+H-H2O]+

513.18866

209.5

[M+HCOO]-

575.18960

231.8

[M+CH3COO]-

589.20525

227.9

[M+Na-2H]-

551.16607

220.7

[M]+

530.19085

225.6

[M]-

530.19195

225.6

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

Schembl2633289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe