PubChemLite - Schembl2629248 (C31H29N7O4)

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=C(C=C6)C)OC

InChI

InChI=1S/C31H29N7O4/c1-18-9-11-20(12-10-18)28-34-29(36-35-28)26-25-24(23(42-3)16-33-26)22(15-32-25)27(39)31(41)37-13-14-38(19(2)17-37)30(40)21-7-5-4-6-8-21/h4-12,15-16,19,32H,13-14,17H2,1-3H3,(H,34,35,36)/t19-/m1/s1

InChIKey

KYMVOCXPHYRVDL-LJQANCHMSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(4-methylphenyl)-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]+	564.23538	231.4
[M+Na]+	586.21732	236.3
[M-H]-	562.22082	238.3
[M+NH4]+	581.26192	227.9
[M+K]+	602.19126	227.9
[M+H-H2O]+	546.22536	217.9
[M+HCOO]-	608.22630	237.4
[M+CH3COO]-	622.24195	234.7
[M+Na-2H]-	584.20277	224.1
[M]+	563.22755	229.9
[M]-	563.22865	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.23538

231.4

[M+Na]+

586.21732

236.3

[M-H]-

562.22082

238.3

[M+NH4]+

581.26192

227.9

[M+K]+

602.19126

227.9

[M+H-H2O]+

546.22536

217.9

[M+HCOO]-

608.22630

237.4

[M+CH3COO]-

622.24195

234.7

[M+Na-2H]-

584.20277

224.1

[M]+

563.22755

229.9

[M]-

563.22865

229.9

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

Schembl2629248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe