PubChemLite - Ranosidenib (C15H16F9N5O)

Structural Information

Molecular Formula

SMILES

C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=C([C@@H](C(CC2)(F)F)O)F)N[C@H](C)C(F)(F)F

InChI

InChI=1S/C15H16F9N5O/c1-5(14(19,20)21)25-11-27-10(7-3-4-13(17,18)9(30)8(7)16)28-12(29-11)26-6(2)15(22,23)24/h5-6,9,30H,3-4H2,1-2H3,(H2,25,26,27,28,29)/t5-,6-,9+/m1/s1

InChIKey

CECMHVJGNAFHKN-KCRUCZTKSA-N

Compound name

(1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol

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]+	454.12840	197.3
[M+Na]+	476.11034	205.9
[M-H]-	452.11384	188.3
[M+NH4]+	471.15494	203.2
[M+K]+	492.08428	199.9
[M+H-H2O]+	436.11838	182.1
[M+HCOO]-	498.11932	200.5
[M+CH3COO]-	512.13497	234.8
[M+Na-2H]-	474.09579	195.8
[M]+	453.12057	182.9
[M]-	453.12167	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.12840

197.3

[M+Na]+

476.11034

205.9

[M-H]-

452.11384

188.3

[M+NH4]+

471.15494

203.2

[M+K]+

492.08428

199.9

[M+H-H2O]+

436.11838

182.1

[M+HCOO]-

498.11932

200.5

[M+CH3COO]-

512.13497

234.8

[M+Na-2H]-

474.09579

195.8

[M]+

453.12057

182.9

[M]-

453.12167

182.9

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

Ranosidenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe