CID 133082586

Ibrutinib metabolite m34

Structural Information

Molecular Formula
C25H26N6O3
SMILES
C=CC(=O)NC[C@@H](CCCO)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI
InChI=1S/C25H26N6O3/c1-2-21(33)27-15-18(7-6-14-32)31-25-22(24(26)28-16-29-25)23(30-31)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18,32H,1,6-7,14-15H2,(H,27,33)(H2,26,28,29)/t18-/m1/s1
InChIKey
IFSZBDPQFKDONK-GOSISDBHSA-N
Compound name
N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)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

458.20663 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21391 209.4
[M+Na]+ 481.19585 215.0
[M-H]- 457.19935 213.7
[M+NH4]+ 476.24045 213.1
[M+K]+ 497.16979 207.7
[M+H-H2O]+ 441.20389 197.0
[M+HCOO]- 503.20483 226.5
[M+CH3COO]- 517.22048 215.8
[M+Na-2H]- 479.18130 211.1
[M]+ 458.20608 211.4
[M]- 458.20718 211.4
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.