CID 130918

Adatanserin

Structural Information

Molecular Formula
C21H31N5O
SMILES
C1CN(CCN1CCNC(=O)C23CC4CC(C2)CC(C4)C3)C5=NC=CC=N5
InChI
InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
InChIKey
HPFLVTSWRFCPCV-UHFFFAOYSA-N
Compound name
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

666
Patents

369.25287 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.26015 180.9
[M+Na]+ 392.24209 178.6
[M-H]- 368.24559 174.7
[M+NH4]+ 387.28669 192.9
[M+K]+ 408.21603 173.6
[M+H-H2O]+ 352.25013 166.7
[M+HCOO]- 414.25107 179.2
[M+CH3COO]- 428.26672 183.6
[M+Na-2H]- 390.22754 188.6
[M]+ 369.25232 175.7
[M]- 369.25342 175.7
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