PubChemLite - Schembl2629246 (C30H27N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NC(=NN5)C6=CC=CC=C6)OC

InChI

InChI=1S/C30H27N7O4/c1-18-17-36(13-14-37(18)29(39)20-11-7-4-8-12-20)30(40)26(38)21-15-31-24-23(21)22(41-2)16-32-25(24)28-33-27(34-35-28)19-9-5-3-6-10-19/h3-12,15-16,18,31H,13-14,17H2,1-2H3,(H,33,34,35)/t18-/m1/s1

InChIKey

BNSQLMMJBWHAMC-GOSISDBHSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-phenyl-1H-1,2,4-triazol-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]+	550.21974	225.8
[M+Na]+	572.20168	230.4
[M-H]-	548.20518	232.5
[M+NH4]+	567.24628	222.6
[M+K]+	588.17562	222.1
[M+H-H2O]+	532.20972	212.2
[M+HCOO]-	594.21066	232.2
[M+CH3COO]-	608.22631	229.3
[M+Na-2H]-	570.18713	219.8
[M]+	549.21191	223.6
[M]-	549.21301	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.21974

225.8

[M+Na]+

572.20168

230.4

[M-H]-

548.20518

232.5

[M+NH4]+

567.24628

222.6

[M+K]+

588.17562

222.1

[M+H-H2O]+

532.20972

212.2

[M+HCOO]-

594.21066

232.2

[M+CH3COO]-

608.22631

229.3

[M+Na-2H]-

570.18713

219.8

[M]+

549.21191

223.6

[M]-

549.21301

223.6

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

Schembl2629246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe