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
2
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 215.9
[M+Na]+ 511.18865 222.8
[M-H]- 487.19215 222.5
[M+NH4]+ 506.23325 218.7
[M+K]+ 527.16259 214.1
[M+H-H2O]+ 471.19669 203.5
[M+HCOO]- 533.19763 225.1
[M+CH3COO]- 547.21328 221.8
[M+Na-2H]- 509.17410 214.2
[M]+ 488.19888 217.0
[M]- 488.19998 217.0
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.