CID 66571643

Gsk2879552

Structural Information

Molecular Formula
C23H28N2O2
SMILES
C1CN(CCC1CN[C@@H]2C[C@H]2C3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
InChIKey
LRULVYSBRWUVGR-FCHUYYIVSA-N
Compound name
4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

2444
Patents

364.2151 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.222376 183.8
[M+Na]+ 387.204318 187.9
[M-H]- 363.207824 192.6
[M+NH4]+ 382.248923 188.6
[M+K]+ 403.178258 181.7
[M+H-H2O]+ 347.212360 173.8
[M+HCOO]- 409.213301 201.0
[M+CH3COO]- 423.228951 191.5
[M+Na-2H]- 385.189766 184.3
[M]+ 364.21455142 181.0
[M]- 364.21564858 181.0
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