PubChemLite - Schembl2629146 (C26H26N6O5)

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)CCO

InChI

InChI=1S/C26H26N6O5/c1-37-20-16-28-24(32-9-7-18(29-32)8-14-33)22-21(20)19(15-27-22)23(34)26(36)31-12-10-30(11-13-31)25(35)17-5-3-2-4-6-17/h2-7,9,15-16,27,33H,8,10-14H2,1H3

InChIKey

BTSPBVPLPZZHET-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-(2-hydroxyethyl)pyrazol-1-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]+	503.20375	215.3
[M+Na]+	525.18569	219.7
[M-H]-	501.18919	219.9
[M+NH4]+	520.23029	215.7
[M+K]+	541.15963	213.6
[M+H-H2O]+	485.19373	203.1
[M+HCOO]-	547.19467	223.7
[M+CH3COO]-	561.21032	219.9
[M+Na-2H]-	523.17114	209.9
[M]+	502.19592	214.9
[M]-	502.19702	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20375

215.3

[M+Na]+

525.18569

219.7

[M-H]-

501.18919

219.9

[M+NH4]+

520.23029

215.7

[M+K]+

541.15963

213.6

[M+H-H2O]+

485.19373

203.1

[M+HCOO]-

547.19467

223.7

[M+CH3COO]-

561.21032

219.9

[M+Na-2H]-

523.17114

209.9

[M]+

502.19592

214.9

[M]-

502.19702

214.9

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

Schembl2629146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe