CID 169502217

Ibrutininb metabolite m29 (hydroxylation at different positions possible)

Structural Information

Molecular Formula
C25H26N6O4
SMILES
C=CC(=O)NC[C@@H](C(CCO)O)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI
InChI=1S/C25H26N6O4/c1-2-21(34)27-14-19(20(33)12-13-32)31-25-22(24(26)28-15-29-25)23(30-31)16-8-10-18(11-9-16)35-17-6-4-3-5-7-17/h2-11,15,19-20,32-33H,1,12-14H2,(H,27,34)(H2,26,28,29)/t19-,20?/m0/s1
InChIKey
XDUJVOZYJRUMHE-XJDOXCRVSA-N
Compound name
N-[(2S)-2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxypentyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.20154 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20882 213.1
[M+Na]+ 497.19076 224.0
[M+NH4]+ 492.23536 215.5
[M+K]+ 513.16470 221.3
[M-H]- 473.19426 215.5
[M+Na-2H]- 495.17621 218.5
[M]+ 474.20099 214.8
[M]- 474.20209 214.8
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.