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]+ 651.22318 241.1
[M+Na]+ 673.20512 242.4
[M-H]- 649.20862 246.3
[M+NH4]+ 668.24972 232.5
[M+K]+ 689.17906 238.1
[M+H-H2O]+ 633.21316 230.0
[M+HCOO]- 695.21410 239.1
[M+CH3COO]- 709.22975 241.8
[M+Na-2H]- 671.19057 235.5
[M]+ 650.21535 240.0
[M]- 650.21645 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.