CID 140830653

Emraclidine

Structural Information

Molecular Formula
C20H21F3N4O
SMILES
CC1=CC(=NC2=C1CN(C2)C(=O)CC3CN(C3)C4=CC(=NC=C4)C(F)(F)F)C
InChI
InChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3
InChIKey
DTCZNKWBDTXEBS-UHFFFAOYSA-N
Compound name
1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

16
Patents

390.16675 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.174026 196.5
[M+Na]+ 413.155968 204.0
[M-H]- 389.159474 197.9
[M+NH4]+ 408.200573 199.2
[M+K]+ 429.129908 200.3
[M+H-H2O]+ 373.164010 178.5
[M+HCOO]- 435.164951 205.2
[M+CH3COO]- 449.180601 223.9
[M+Na-2H]- 411.141416 193.6
[M]+ 390.16620142 201.5
[M]- 390.16729858 201.5
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