CID 24795069

Valbenazine

Structural Information

Molecular Formula
C24H38N2O4
SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC
InChI
InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
InChIKey
GEJDGVNQKABXKG-CFKGEZKQSA-N
Compound name
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

100
References

893
Patents

418.28317 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.29045 203.4
[M+Na]+ 441.27239 211.2
[M+NH4]+ 436.31699 208.9
[M+K]+ 457.24633 206.6
[M-H]- 417.27589 204.3
[M+Na-2H]- 439.25784 202.2
[M]+ 418.28262 204.3
[M]- 418.28372 204.3
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