PubChemLite - Ziftomenib (C33H42F3N9O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C=C(N2C[C@H](C)N3CCN(CC3)S(=O)(=O)C)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC(=N5)NC)CC(F)(F)F

InChI

InChI=1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1

InChIKey

BGGALFIXXQOTPY-NRFANRHFSA-N

Compound name

4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

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]+	718.29278	258.6
[M+Na]+	740.27472	265.2
[M-H]-	716.27822	258.2
[M+NH4]+	735.31932	254.5
[M+K]+	756.24866	255.5
[M+H-H2O]+	700.28276	241.6
[M+HCOO]-	762.28370	251.4
[M+CH3COO]-	776.29935	257.6
[M+Na-2H]-	738.26017	253.5
[M]+	717.28495	253.2
[M]-	717.28605	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.29278

258.6

[M+Na]+

740.27472

265.2

[M-H]-

716.27822

258.2

[M+NH4]+

735.31932

254.5

[M+K]+

756.24866

255.5

[M+H-H2O]+

700.28276

241.6

[M+HCOO]-

762.28370

251.4

[M+CH3COO]-

776.29935

257.6

[M+Na-2H]-

738.26017

253.5

[M]+

717.28495

253.2

[M]-

717.28605

253.2

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

Ziftomenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe