PubChemLite - Schembl1763230 (C27H23FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H23FN4O3/c1-17-16-31(26(34)19-5-3-2-4-6-19)13-14-32(17)27(35)25(33)22-15-30-24-21(22)11-12-29-23(24)18-7-9-20(28)10-8-18/h2-12,15,17,30H,13-14,16H2,1H3/t17-/m1/s1

InChIKey

RCUKMYKOXTZRCL-QGZVFWFLSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-fluorophenyl)-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]+	471.18268	213.2
[M+Na]+	493.16462	218.9
[M-H]-	469.16812	219.0
[M+NH4]+	488.20922	216.3
[M+K]+	509.13856	210.7
[M+H-H2O]+	453.17266	199.4
[M+HCOO]-	515.17360	222.9
[M+CH3COO]-	529.18925	218.7
[M+Na-2H]-	491.15007	209.4
[M]+	470.17485	209.2
[M]-	470.17595	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18268

213.2

[M+Na]+

493.16462

218.9

[M-H]-

469.16812

219.0

[M+NH4]+

488.20922

216.3

[M+K]+

509.13856

210.7

[M+H-H2O]+

453.17266

199.4

[M+HCOO]-

515.17360

222.9

[M+CH3COO]-

529.18925

218.7

[M+Na-2H]-

491.15007

209.4

[M]+

470.17485

209.2

[M]-

470.17595

209.2

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

Schembl1763230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe