CID 169502246

Methylthioibrutinib

Structural Information

Molecular Formula
C26H28N6O2S
SMILES
CSCCC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C26H28N6O2S/c1-35-15-13-22(33)31-14-5-6-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-9-11-21(12-10-18)34-20-7-3-2-4-8-20/h2-4,7-12,17,19H,5-6,13-16H2,1H3,(H2,27,28,29)/t19-/m1/s1
InChIKey
YOUVTWAXGRCNKD-LJQANCHMSA-N
Compound name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.19943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.20671 214.6
[M+Na]+ 511.18865 229.5
[M+NH4]+ 506.23325 220.3
[M+K]+ 527.16259 221.3
[M-H]- 487.19215 220.9
[M+Na-2H]- 509.17410 223.3
[M]+ 488.19888 218.9
[M]- 488.19998 218.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.