PubChemLite - Schembl2629250 (C30H26ClN7O4)

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)Cl)OC

InChI

InChI=1S/C30H26ClN7O4/c1-17-16-37(11-12-38(17)29(40)18-7-4-3-5-8-18)30(41)26(39)21-14-32-24-23(21)22(42-2)15-33-25(24)28-34-27(35-36-28)19-9-6-10-20(31)13-19/h3-10,13-15,17,32H,11-12,16H2,1-2H3,(H,34,35,36)/t17-/m1/s1

InChIKey

NUFDFDAPHIERLE-QGZVFWFLSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-(3-chlorophenyl)-1H-1,2,4-triazol-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]+	584.18074	230.9
[M+Na]+	606.16268	236.8
[M-H]-	582.16618	237.6
[M+NH4]+	601.20728	227.6
[M+K]+	622.13662	228.1
[M+H-H2O]+	566.17072	217.1
[M+HCOO]-	628.17166	232.8
[M+CH3COO]-	642.18731	234.3
[M+Na-2H]-	604.14813	223.9
[M]+	583.17291	231.4
[M]-	583.17401	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.18074

230.9

[M+Na]+

606.16268

236.8

[M-H]-

582.16618

237.6

[M+NH4]+

601.20728

227.6

[M+K]+

622.13662

228.1

[M+H-H2O]+

566.17072

217.1

[M+HCOO]-

628.17166

232.8

[M+CH3COO]-

642.18731

234.3

[M+Na-2H]-

604.14813

223.9

[M]+

583.17291

231.4

[M]-

583.17401

231.4

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

Schembl2629250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe