CID 169502046

Ibrutinib metabolite m20

Structural Information

Molecular Formula
C25H24N6O5
SMILES
C=CC(=O)NC[C@@H](C(CC(=O)O)O)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI
InChI=1S/C25H24N6O5/c1-2-20(33)27-13-18(19(32)12-21(34)35)31-25-22(24(26)28-14-29-25)23(30-31)15-8-10-17(11-9-15)36-16-6-4-3-5-7-16/h2-11,14,18-19,32H,1,12-13H2,(H,27,33)(H,34,35)(H2,26,28,29)/t18-,19?/m0/s1
InChIKey
OWLMEJMGINMLBG-OYKVQYDMSA-N
Compound name
(4S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxy-5-(prop-2-enoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

488.18082 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.18810 211.5
[M+Na]+ 511.17004 215.5
[M-H]- 487.17354 215.0
[M+NH4]+ 506.21464 212.8
[M+K]+ 527.14398 210.3
[M+H-H2O]+ 471.17808 200.0
[M+HCOO]- 533.17902 225.8
[M+CH3COO]- 547.19467 240.5
[M+Na-2H]- 509.15549 211.5
[M]+ 488.18027 212.8
[M]- 488.18137 212.8
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.