CID 135390715

Ibrutinib metabolite m25

Structural Information

Molecular Formula
C25H24N6O4
SMILES
C=CC(=O)NC[C@@H](CCC(=O)O)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI
InChI=1S/C25H24N6O4/c1-2-20(32)27-14-17(10-13-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-8-11-19(12-9-16)35-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,27,32)(H,33,34)(H2,26,28,29)/t17-/m1/s1
InChIKey
PBSUVSLBFFXSQM-QGZVFWFLSA-N
Compound name
(4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(prop-2-enoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

472.1859 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.19318 210.8
[M+Na]+ 495.17512 216.0
[M-H]- 471.17862 215.3
[M+NH4]+ 490.21972 213.6
[M+K]+ 511.14906 209.7
[M+H-H2O]+ 455.18316 198.6
[M+HCOO]- 517.18410 227.3
[M+CH3COO]- 531.19975 239.2
[M+Na-2H]- 493.16057 211.7
[M]+ 472.18535 212.9
[M]- 472.18645 212.9
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.