PubChemLite - Schembl1763272 (C26H25N7O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=C(C(=N5)OC)N

InChI

InChI=1S/C26H25N7O5/c1-37-18-14-29-20(17-13-30-23(27)24(31-17)38-2)21-19(18)16(12-28-21)22(34)26(36)33-10-8-32(9-11-33)25(35)15-6-4-3-5-7-15/h3-7,12-14,28H,8-11H2,1-2H3,(H2,27,30)

InChIKey

NVGMWTPYPRAGAE-UHFFFAOYSA-N

Compound name

1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-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]+	516.19898	220.1
[M+Na]+	538.18092	225.2
[M-H]-	514.18442	225.1
[M+NH4]+	533.22552	218.2
[M+K]+	554.15486	218.8
[M+H-H2O]+	498.18896	206.6
[M+HCOO]-	560.18990	229.2
[M+CH3COO]-	574.20555	224.4
[M+Na-2H]-	536.16637	217.9
[M]+	515.19115	219.3
[M]-	515.19225	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.19898

220.1

[M+Na]+

538.18092

225.2

[M-H]-

514.18442

225.1

[M+NH4]+

533.22552

218.2

[M+K]+

554.15486

218.8

[M+H-H2O]+

498.18896

206.6

[M+HCOO]-

560.18990

229.2

[M+CH3COO]-

574.20555

224.4

[M+Na-2H]-

536.16637

217.9

[M]+

515.19115

219.3

[M]-

515.19225

219.3

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

Schembl1763272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe