PubChemLite - Schembl1763311 (C25H23N7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CN=C(N=C4)N)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H23N7O3/c1-15-14-31(23(34)16-5-3-2-4-6-16)9-10-32(15)24(35)22(33)19-13-28-21-18(19)7-8-27-20(21)17-11-29-25(26)30-12-17/h2-8,11-13,15,28H,9-10,14H2,1H3,(H2,26,29,30)/t15-/m1/s1

InChIKey

ZXWCHJQMYAQAGX-OAHLLOKOSA-N

Compound name

1-[7-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-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]+	470.19353	211.6
[M+Na]+	492.17547	217.2
[M-H]-	468.17897	216.3
[M+NH4]+	487.22007	211.6
[M+K]+	508.14941	209.0
[M+H-H2O]+	452.18351	198.1
[M+HCOO]-	514.18445	220.9
[M+CH3COO]-	528.20010	216.4
[M+Na-2H]-	490.16092	210.0
[M]+	469.18570	207.6
[M]-	469.18680	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19353

211.6

[M+Na]+

492.17547

217.2

[M-H]-

468.17897

216.3

[M+NH4]+

487.22007

211.6

[M+K]+

508.14941

209.0

[M+H-H2O]+

452.18351

198.1

[M+HCOO]-

514.18445

220.9

[M+CH3COO]-

528.20010

216.4

[M+Na-2H]-

490.16092

210.0

[M]+

469.18570

207.6

[M]-

469.18680

207.6

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

Schembl1763311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe