CID 121293929

Branebrutinib

Structural Information

Molecular Formula
C20H23FN4O2
SMILES
CC#CC(=O)N[C@H]1CCCN(C1)C2=C(C=C(C3=C2C(=C(N3)C)C)C(=O)N)F
InChI
InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1
InChIKey
VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Compound name
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

20629
Patents

370.1805 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18778 191.9
[M+Na]+ 393.16972 200.5
[M-H]- 369.17322 191.2
[M+NH4]+ 388.21432 201.2
[M+K]+ 409.14366 192.1
[M+H-H2O]+ 353.17776 176.5
[M+HCOO]- 415.17870 201.3
[M+CH3COO]- 429.19435 226.1
[M+Na-2H]- 391.15517 186.7
[M]+ 370.17995 181.7
[M]- 370.18105 181.7
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

patents stripe