PubChemLite - Bay-588 (C27H25F4N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C(C)(C)C)C(F)(F)F)NC(=O)C3=CC(=NC4=C3C=CC(=C4)F)C(=O)N

InChI

InChI=1S/C27H25F4N5O2/c1-14-22(34-25(38)19-12-21(24(32)37)33-20-11-17(28)9-10-18(19)20)23(27(29,30)31)35-36(14)13-15-5-7-16(8-6-15)26(2,3)4/h5-12H,13H2,1-4H3,(H2,32,37)(H,34,38)

InChIKey

DNGZBWVQLFNTRT-UHFFFAOYSA-N

Compound name

4-N-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

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]+	528.20174	229.9
[M+Na]+	550.18368	239.1
[M-H]-	526.18718	232.9
[M+NH4]+	545.22828	233.9
[M+K]+	566.15762	231.3
[M+H-H2O]+	510.19172	216.1
[M+HCOO]-	572.19266	241.2
[M+CH3COO]-	586.20831	253.3
[M+Na-2H]-	548.16913	228.0
[M]+	527.19391	228.5
[M]-	527.19501	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.20174

229.9

[M+Na]+

550.18368

239.1

[M-H]-

526.18718

232.9

[M+NH4]+

545.22828

233.9

[M+K]+

566.15762

231.3

[M+H-H2O]+

510.19172

216.1

[M+HCOO]-

572.19266

241.2

[M+CH3COO]-

586.20831

253.3

[M+Na-2H]-

548.16913

228.0

[M]+

527.19391

228.5

[M]-

527.19501

228.5

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

Bay-588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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