CID 66834636

Alectinib metabolite m6

Structural Information

Molecular Formula
C26H28N4O
SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C
InChI
InChI=1S/C26H28N4O/c1-4-16-12-19-20(13-22(16)30-9-7-17(28)8-10-30)26(2,3)25-23(24(19)31)18-6-5-15(14-27)11-21(18)29-25/h5-6,11-13,17,29H,4,7-10,28H2,1-3H3
InChIKey
VGJLXNWBXFHENP-UHFFFAOYSA-N
Compound name
8-(4-aminopiperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

412.22632 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23360 206.1
[M+Na]+ 435.21554 219.4
[M+NH4]+ 430.26014 211.7
[M+K]+ 451.18948 207.0
[M-H]- 411.21904 203.3
[M+Na-2H]- 433.20099 207.4
[M]+ 412.22577 206.6
[M]- 412.22687 206.6
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