CID 169502118

Ibrutininb metabolite m7 (m17-sulfate)

Structural Information

Molecular Formula
C25H26N6O7S
SMILES
C=CC(=O)NC[C@@H](CCCO)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)OC4=CC=C(C=C4)OS(=O)(=O)O)N
InChI
InChI=1S/C25H26N6O7S/c1-2-21(33)27-14-17(4-3-13-32)31-25-22(24(26)28-15-29-25)23(30-31)16-5-7-18(8-6-16)37-19-9-11-20(12-10-19)38-39(34,35)36/h2,5-12,15,17,32H,1,3-4,13-14H2,(H,27,33)(H2,26,28,29)(H,34,35,36)/t17-/m1/s1
InChIKey
RZWNKFREFWWNNG-QGZVFWFLSA-N
Compound name
[4-[4-[4-amino-1-[(2R)-5-hydroxy-1-(prop-2-enoylamino)pentan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

554.1584 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.16568 224.6
[M+Na]+ 577.14762 229.7
[M-H]- 553.15112 228.2
[M+NH4]+ 572.19222 224.1
[M+K]+ 593.12156 224.4
[M+H-H2O]+ 537.15566 214.6
[M+HCOO]- 599.15660 234.9
[M+CH3COO]- 613.17225 247.8
[M+Na-2H]- 575.13307 226.9
[M]+ 554.15785 230.9
[M]- 554.15895 230.9
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.