CID 169502217

Ibrutininb metabolite m29

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
2
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 210.5
[M+Na]+ 497.19076 214.9
[M-H]- 473.19426 213.8
[M+NH4]+ 492.23536 212.7
[M+K]+ 513.16470 208.7
[M+H-H2O]+ 457.19880 198.7
[M+HCOO]- 519.19974 225.4
[M+CH3COO]- 533.21539 237.8
[M+Na-2H]- 495.17621 211.2
[M]+ 474.20099 211.6
[M]- 474.20209 211.6
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.