CID 139416847

Rocbrutinib

Structural Information

Molecular Formula
C42H51N9O5
SMILES
C[C@H]1CN(CCN1C2=C(C=C(C=C2)NC3=NC(=CN(C3=O)C)C4=C(C(=NC=C4)N5CCN6C7=C(CC(C7)(C)C)C=C6C5=O)CO)NC(=O)C=C)C8CCOCC8
InChI
InChI=1S/C42H51N9O5/c1-6-37(53)45-32-20-28(7-8-34(32)49-14-13-48(23-26(49)2)29-10-17-56-18-11-29)44-38-41(55)47(5)24-33(46-38)30-9-12-43-39(31(30)25-52)51-16-15-50-35(40(51)54)19-27-21-42(3,4)22-36(27)50/h6-9,12,19-20,24,26,29,52H,1,10-11,13-18,21-23,25H2,2-5H3,(H,44,46)(H,45,53)/t26-/m0/s1
InChIKey
OYJVFTNYBWVQHA-SANMLTNESA-N
Compound name
N-[5-[[6-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)pyridin-4-yl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

761.4013 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.40858 243.9
[M+Na]+ 784.39052 250.7
[M-H]- 760.39402 234.7
[M+NH4]+ 779.43512 244.3
[M+K]+ 800.36446 240.8
[M+H-H2O]+ 744.39856 261.3
[M+HCOO]- 806.39950 245.8
[M+CH3COO]- 820.41515 249.3
[M+Na-2H]- 782.37597 247.9
[M]+ 761.40075 262.9
[M]- 761.40185 262.9
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

patents stripe