CID 169502221

Ibrutinib metabolite m17

Structural Information

Molecular Formula
C25H26N6O4
SMILES
C=CC(=O)NC[C@@H](CCCO)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)OC4=CC=C(C=C4)O)N
InChI
InChI=1S/C25H26N6O4/c1-2-21(34)27-14-17(4-3-13-32)31-25-22(24(26)28-15-29-25)23(30-31)16-5-9-19(10-6-16)35-20-11-7-18(33)8-12-20/h2,5-12,15,17,32-33H,1,3-4,13-14H2,(H,27,34)(H2,26,28,29)/t17-/m1/s1
InChIKey
XFSXASIJZSCNTJ-QGZVFWFLSA-N
Compound name
N-[(2R)-2-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

474.20154 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20882 212.3
[M+Na]+ 497.19076 218.0
[M-H]- 473.19426 215.8
[M+NH4]+ 492.23536 214.9
[M+K]+ 513.16470 211.0
[M+H-H2O]+ 457.19880 200.5
[M+HCOO]- 519.19974 228.1
[M+CH3COO]- 533.21539 238.2
[M+Na-2H]- 495.17621 213.1
[M]+ 474.20099 214.4
[M]- 474.20209 214.4
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.