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
2
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]+ 651.223176 241.1
[M+Na]+ 673.205118 242.4
[M-H]- 649.208624 246.3
[M+NH4]+ 668.249723 232.5
[M+K]+ 689.179058 238.1
[M+H-H2O]+ 633.213160 230.0
[M+HCOO]- 695.214101 239.1
[M+CH3COO]- 709.229751 241.8
[M+Na-2H]- 671.190566 235.5
[M]+ 650.21535142 240.0
[M]- 650.21644858 240.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.