CID 9926832

Mavoglurant

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC1=CC(=CC=C1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O
InChI
InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKey
ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Compound name
methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

508
Patents

313.1678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 174.9
[M+Na]+ 336.15702 185.0
[M+NH4]+ 331.20162 179.9
[M+K]+ 352.13096 175.5
[M-H]- 312.16052 168.7
[M+Na-2H]- 334.14247 176.3
[M]+ 313.16725 173.7
[M]- 313.16835 173.7
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