CID 67979346

Lanabecestat

Structural Information

Molecular Formula
C26H28N4O
SMILES
CC#CC1=CC(=CN=C1)C2=CC3=C(CC4([C@]35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2
InChI
InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1
InChIKey
WKDNQONLGXOZRG-BOPKNSRXSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

606
Patents

412.22632 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23360 204.8
[M+Na]+ 435.21554 216.7
[M-H]- 411.21904 208.7
[M+NH4]+ 430.26014 217.7
[M+K]+ 451.18948 202.7
[M+H-H2O]+ 395.22358 187.3
[M+HCOO]- 457.22452 214.4
[M+CH3COO]- 471.24017 211.2
[M+Na-2H]- 433.20099 201.6
[M]+ 412.22577 196.5
[M]- 412.22687 196.5
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