PubChemLite - Schembl2629150 (C26H25N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CN=C(C=N5)N)OC

InChI

InChI=1S/C26H25N7O4/c1-15-14-32(8-9-33(15)25(35)16-6-4-3-5-7-16)26(36)24(34)17-10-30-23-21(17)19(37-2)12-31-22(23)18-11-29-20(27)13-28-18/h3-7,10-13,15,30H,8-9,14H2,1-2H3,(H2,27,29)/t15-/m1/s1

InChIKey

MBVSFJITFLGKIT-OAHLLOKOSA-N

Compound name

1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-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]+	500.20408	218.8
[M+Na]+	522.18602	224.4
[M-H]-	498.18952	223.8
[M+NH4]+	517.23062	217.8
[M+K]+	538.15996	217.1
[M+H-H2O]+	482.19406	205.4
[M+HCOO]-	544.19500	227.8
[M+CH3COO]-	558.21065	223.3
[M+Na-2H]-	520.17147	216.2
[M]+	499.19625	216.8
[M]-	499.19735	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20408

218.8

[M+Na]+

522.18602

224.4

[M-H]-

498.18952

223.8

[M+NH4]+

517.23062

217.8

[M+K]+

538.15996

217.1

[M+H-H2O]+

482.19406

205.4

[M+HCOO]-

544.19500

227.8

[M+CH3COO]-

558.21065

223.3

[M+Na-2H]-

520.17147

216.2

[M]+

499.19625

216.8

[M]-

499.19735

216.8

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

Schembl2629150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe