CID 169501890

Ibrutinib metabolite pci-45773 (m35)

Structural Information

Molecular Formula
C25H24N6O3
SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=C(C=C5)O)N
InChI
InChI=1S/C25H24N6O3/c1-2-21(33)30-13-3-4-17(14-30)31-25-22(24(26)27-15-28-25)23(29-31)16-5-9-19(10-6-16)34-20-11-7-18(32)8-12-20/h2,5-12,15,17,32H,1,3-4,13-14H2,(H2,26,27,28)/t17-/m1/s1
InChIKey
HJAGSCLKIGHKCE-QGZVFWFLSA-N
Compound name
1-[(3R)-3-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.19098 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19826 211.3
[M+Na]+ 479.18020 218.2
[M-H]- 455.18370 217.3
[M+NH4]+ 474.22480 213.7
[M+K]+ 495.15414 209.7
[M+H-H2O]+ 439.18824 197.8
[M+HCOO]- 501.18918 223.6
[M+CH3COO]- 515.20483 217.2
[M+Na-2H]- 477.16565 210.5
[M]+ 456.19043 208.9
[M]- 456.19153 208.9
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.