PubChemLite - 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (C31H25F3N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CC(=N5)C6=CC(=CC=C6)C(F)(F)F

InChI

InChI=1S/C31H25F3N6O4/c1-44-24-18-36-28(40-11-10-23(37-40)20-8-5-9-21(16-20)31(32,33)34)26-25(24)22(17-35-26)27(41)30(43)39-14-12-38(13-15-39)29(42)19-6-3-2-4-7-19/h2-11,16-18,35H,12-15H2,1H3

InChIKey

WAFRROPWOSOXOQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-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]+	603.19624	236.1
[M+Na]+	625.17818	241.1
[M-H]-	601.18168	241.4
[M+NH4]+	620.22278	232.7
[M+K]+	641.15212	233.0
[M+H-H2O]+	585.18622	220.4
[M+HCOO]-	647.18716	240.1
[M+CH3COO]-	661.20281	238.8
[M+Na-2H]-	623.16363	229.5
[M]+	602.18841	232.3
[M]-	602.18951	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.19624

236.1

[M+Na]+

625.17818

241.1

[M-H]-

601.18168

241.4

[M+NH4]+

620.22278

232.7

[M+K]+

641.15212

233.0

[M+H-H2O]+

585.18622

220.4

[M+HCOO]-

647.18716

240.1

[M+CH3COO]-

661.20281

238.8

[M+Na-2H]-

623.16363

229.5

[M]+

602.18841

232.3

[M]-

602.18951

232.3

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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