PubChemLite - Schembl9942643 (C28H23N7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=CN(N=N5)C6=CC=CC=C6

InChI

InChI=1S/C28H23N7O3/c36-26(28(38)34-15-13-33(14-16-34)27(37)19-7-3-1-4-8-19)22-17-30-24-21(11-12-29-25(22)24)23-18-35(32-31-23)20-9-5-2-6-10-20/h1-12,17-18,30H,13-16H2

InChIKey

YFZCTCNSNPLFRW-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(1-phenyltriazol-4-yl)-1H-pyrrolo[3,2-b]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]+	506.19353	214.4
[M+Na]+	528.17547	219.0
[M-H]-	504.17897	221.5
[M+NH4]+	523.22007	213.1
[M+K]+	544.14941	210.7
[M+H-H2O]+	488.18351	200.0
[M+HCOO]-	550.18445	222.7
[M+CH3COO]-	564.20010	218.7
[M+Na-2H]-	526.16092	210.6
[M]+	505.18570	211.0
[M]-	505.18680	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19353

214.4

[M+Na]+

528.17547

219.0

[M-H]-

504.17897

221.5

[M+NH4]+

523.22007

213.1

[M+K]+

544.14941

210.7

[M+H-H2O]+

488.18351

200.0

[M+HCOO]-

550.18445

222.7

[M+CH3COO]-

564.20010

218.7

[M+Na-2H]-

526.16092

210.6

[M]+

505.18570

211.0

[M]-

505.18680

211.0

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

Schembl9942643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe