PubChemLite - Tanzisertib (C21H23F3N6O2)

Structural Information

Molecular Formula

SMILES

C1COC[C@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O

InChI

InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1

InChIKey

IBGLGMOPHJQDJB-MOKVOYLWSA-N

Compound name

4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-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]+	449.19075	201.0
[M+Na]+	471.17269	208.2
[M-H]-	447.17619	206.0
[M+NH4]+	466.21729	206.4
[M+K]+	487.14663	201.2
[M+H-H2O]+	431.18073	187.2
[M+HCOO]-	493.18167	212.6
[M+CH3COO]-	507.19732	207.6
[M+Na-2H]-	469.15814	197.6
[M]+	448.18292	195.0
[M]-	448.18402	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.19075

201.0

[M+Na]+

471.17269

208.2

[M-H]-

447.17619

206.0

[M+NH4]+

466.21729

206.4

[M+K]+

487.14663

201.2

[M+H-H2O]+

431.18073

187.2

[M+HCOO]-

493.18167

212.6

[M+CH3COO]-

507.19732

207.6

[M+Na-2H]-

469.15814

197.6

[M]+

448.18292

195.0

[M]-

448.18402

195.0

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

Tanzisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe