PubChemLite - Schembl1763576 (C31H29N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)C6=CN=C(C=C6)C)OC

InChI

InChI=1S/C31H29N7O4/c1-19-9-10-22(15-32-19)24-11-12-38(35-24)29-27-26(25(42-3)17-34-29)23(16-33-27)28(39)31(41)36-13-14-37(20(2)18-36)30(40)21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18H2,1-3H3/t20-/m1/s1

InChIKey

ALHREWSVYXYUOF-HXUWFJFHSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(6-methylpyridin-3-yl)pyrazol-1-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]+	564.23538	232.1
[M+Na]+	586.21732	237.4
[M-H]-	562.22082	240.0
[M+NH4]+	581.26192	229.1
[M+K]+	602.19126	229.5
[M+H-H2O]+	546.22536	218.1
[M+HCOO]-	608.22630	239.4
[M+CH3COO]-	622.24195	235.9
[M+Na-2H]-	584.20277	224.9
[M]+	563.22755	232.1
[M]-	563.22865	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.23538

232.1

[M+Na]+

586.21732

237.4

[M-H]-

562.22082

240.0

[M+NH4]+

581.26192

229.1

[M+K]+

602.19126

229.5

[M+H-H2O]+

546.22536

218.1

[M+HCOO]-

608.22630

239.4

[M+CH3COO]-

622.24195

235.9

[M+Na-2H]-

584.20277

224.9

[M]+

563.22755

232.1

[M]-

563.22865

232.1

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

Schembl1763576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe