CID 172869343

Ibrutinib-sulfenic acid

Structural Information

Molecular Formula
C25H26N6O3S
SMILES
C1C[C@H](CN(C1)C(=O)CCSO)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H26N6O3S/c26-24-22-23(17-8-10-20(11-9-17)34-19-6-2-1-3-7-19)29-31(25(22)28-16-27-24)18-5-4-13-30(15-18)21(32)12-14-35-33/h1-3,6-11,16,18,33H,4-5,12-15H2,(H2,26,27,28)/t18-/m1/s1
InChIKey
PSQBUACIOURRRJ-GOSISDBHSA-N
Compound name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-hydroxysulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

490.1787 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.18598 212.8
[M+Na]+ 513.16792 219.4
[M-H]- 489.17142 218.4
[M+NH4]+ 508.21252 214.8
[M+K]+ 529.14186 211.0
[M+H-H2O]+ 473.17596 201.0
[M+HCOO]- 535.17690 221.1
[M+CH3COO]- 549.19255 218.4
[M+Na-2H]- 511.15337 211.8
[M]+ 490.17815 213.4
[M]- 490.17925 213.4
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.