CID 169502213

Ibrutinib-s-glucuronide

Structural Information

Molecular Formula
C31H34N6O8S
SMILES
C1C[C@H](CN(C1)C(=O)CCSC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)N
InChI
InChI=1S/C31H34N6O8S/c32-28-22-23(17-8-10-20(11-9-17)44-19-6-2-1-3-7-19)35-37(29(22)34-16-33-28)18-5-4-13-36(15-18)21(38)12-14-46-31-26(41)24(39)25(40)27(45-31)30(42)43/h1-3,6-11,16,18,24-27,31,39-41H,4-5,12-15H2,(H,42,43)(H2,32,33,34)/t18-,24+,25+,26-,27+,31?/m1/s1
InChIKey
WZGBNYXYNIZKHY-GJENSBNDSA-N
Compound name
(2S,3S,4S,5R)-6-[3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]sulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.2159 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.22318 247.3
[M+Na]+ 673.20512 257.4
[M+NH4]+ 668.24972 247.9
[M+K]+ 689.17906 255.2
[M-H]- 649.20862 252.6
[M+Na-2H]- 671.19057 250.2
[M]+ 650.21535 250.1
[M]- 650.21645 250.1
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.