Analyte Name

N-Nitroso Ibrutinib Dimer

Molecular Formula

C50H47N13O5

Molecular Weight

909.99

Accurate Mass

909.38

SMILES

Nc1ncnc2c1c(nn2[C@@H]3CCCN(C3)C(=O)CCN(N=O)c4ncnc5c4c(nn5C6CCCN(C6)C(=O)C=C)c7ccc(Oc8ccccc8)cc7)c9ccc(Oc%10ccccc%10)cc9

InChI

InChI=1S/C50H47N13O5/c1-2-41(64)59-26-9-11-35(29-59)63-50-44(46(57-63)34-19-23-40(24-20-34)68-38-15-7-4-8-16-38)48(53-32-55-50)61(58-66)28-25-42(65)60-27-10-12-36(30-60)62-49-43(47(51)52-31-54-49)45(56-62)33-17-21-39(22-18-33)67-37-13-5-3-6-14-37/h2-8,13-24,31-32,35-36H,1,9-12,25-30H2,(H2,51,52,54)/t35?,36-/m1/s1

IUPAC

N-[3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-3-oxo-propyl]-N-[3-(4-phenoxyphenyl)-1-(1-prop-2-enoyl-3-piperidyl)pyrazolo[3,4-d]pyrimidin-4-yl]nitrous Amide

Country of Origin

CANADA

Product Format

Neat